(6aS)-2-methyl-3-[4-[4-[3-[4-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]butoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-2-methyl-3-[6-[4-[3-[4-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-2-methyl-3-[5-[4-[3-[4-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]pentoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-2-methyl-3-[3-[4-[3-[4-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]propoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

C146H152F12N24O12 — CID 159609604

About (6aS)-2-methyl-3-[4-[4-[3-[4-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]butoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-2-methyl-3-[6-[4-[3-[4-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-2-methyl-3-[5-[4-[3-[4-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]pentoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-2-methyl-3-[3-[4-[3-[4-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]propoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

(6aS)-2-methyl-3-[4-[4-[3-[4-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]butoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-2-methyl-3-[6-[4-[3-[4-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-2-methyl-3-[5-[4-[3-[4-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]pentoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-2-methyl-3-[3-[4-[3-[4-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]propoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 159609604) has the molecular formula C146H152F12N24O12 and a molecular weight of 2662.95 g/mol. Its IUPAC name is (6aS)-2-methyl-3-[4-[4-[3-[4-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]butoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-2-methyl-3-[6-[4-[3-[4-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-2-methyl-3-[5-[4-[3-[4-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]pentoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-2-methyl-3-[3-[4-[3-[4-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]propoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

• Compound Name: (6aS)-2-methyl-3-[4-[4-[3-[4-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]butoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-2-methyl-3-[6-[4-[3-[4-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-2-methyl-3-[5-[4-[3-[4-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]pentoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-2-methyl-3-[3-[4-[3-[4-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]propoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
• PubChem CID: 159609604
• Molecular Formula: C146H152F12N24O12
• Molecular Weight: 2662.95 g/mol
• Exact Mass: 2661.18
• IUPAC Name: (6aS)-2-methyl-3-[4-[4-[3-[4-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]butoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-2-methyl-3-[6-[4-[3-[4-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-2-methyl-3-[5-[4-[3-[4-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]pentoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-2-methyl-3-[3-[4-[3-[4-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]propoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
• SMILES: Cc1cc2c(cc1OCCCCCCN1CCN(C(=O)c3nc(-c4ccc(C(F)(F)F)cc4)n4ccccc34)CC1)N=C[C@@H]1CCCN1C2=O.Cc1cc2c(cc1OCCCCCN1CCN(C(=O)c3nc(-c4ccc(C(F)(F)F)cc4)n4ccccc34)CC1)N=C[C@@H]1CCCN1C2=O.Cc1cc2c(cc1OCCCCN1CCN(C(=O)c3nc(-c4ccc(C(F)(F)F)cc4)n4ccccc34)CC1)N=C[C@@H]1CCCN1C2=O.Cc1cc2c(cc1OCCCN1CCN(C(=O)c3nc(-c4ccc(C(F)(F)F)cc4)n4ccccc34)CC1)N=C[C@@H]1CCCN1C2=O
• InChI: InChI=1S/C38H41F3N6O3.C37H39F3N6O3.C36H37F3N6O3.C35H35F3N6O3/c1-26-23-30-31(42-25-29-9-8-17-46(29)36(30)48)24-33(26)50-22-7-3-2-5-15-44-18-20-45(21-19-44)37(49)34-32-10-4-6-16-47(32)35(43-34)27-11-13-28(14-12-27)38(39,40)41;1-25-22-29-30(41-24-28-8-7-16-45(28)35(29)47)23-32(25)49-21-6-2-4-14-43-17-19-44(20-18-43)36(48)33-31-9-3-5-15-46(31)34(42-33)26-10-12-27(13-11-26)37(38,39)40;1-24-21-28-29(40-23-27-7-6-15-44(27)34(28)46)22-31(24)48-20-5-4-13-42-16-18-43(19-17-42)35(47)32-30-8-2-3-14-45(30)33(41-32)25-9-11-26(12-10-25)36(37,38)39;1-23-20-27-28(39-22-26-6-4-14-43(26)33(27)45)21-30(23)47-19-5-12-41-15-17-42(18-16-41)34(46)31-29-7-2-3-13-44(29)32(40-31)24-8-10-25(11-9-24)35(36,37)38/h4,6,10-14,16,23-25,29H,2-3,5,7-9,15,17-22H2,1H3;3,5,9-13,15,22-24,28H,2,4,6-8,14,16-21H2,1H3;2-3,8-12,14,21-23,27H,4-7,13,15-20H2,1H3;2-3,7-11,13,20-22,26H,4-6,12,14-19H2,1H3/t29-;28-;27-;26-/m0000/s1
• InChIKey: MMMZELPSBQOPSN-QURWHIHISA-N
• XLogP: 25.84
• TPSA: 331.00 Ų
• H-Bond Acceptors: 28
• Rotatable Bonds: 34
• Heavy Atoms: 194
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2662.95
LogP ≤ 5	25.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6aS)-2-methyl-3-[4-[4-[3-[4-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]butoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-2-methyl-3-[6-[4-[3-[4-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-2-methyl-3-[5-[4-[3-[4-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]pentoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-2-methyl-3-[3-[4-[3-[4-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]propoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The IUPAC name of (6aS)-2-methyl-3-[4-[4-[3-[4-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]butoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-2-methyl-3-[6-[4-[3-[4-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-2-methyl-3-[5-[4-[3-[4-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]pentoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-2-methyl-3-[3-[4-[3-[4-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]propoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 159609604) is (6aS)-2-methyl-3-[4-[4-[3-[4-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]butoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-2-methyl-3-[6-[4-[3-[4-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-2-methyl-3-[5-[4-[3-[4-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]pentoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-2-methyl-3-[3-[4-[3-[4-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]propoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

What is the SMILES notation for (6aS)-2-methyl-3-[4-[4-[3-[4-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]butoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-2-methyl-3-[6-[4-[3-[4-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-2-methyl-3-[5-[4-[3-[4-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]pentoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-2-methyl-3-[3-[4-[3-[4-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]propoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The canonical SMILES for (6aS)-2-methyl-3-[4-[4-[3-[4-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]butoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-2-methyl-3-[6-[4-[3-[4-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-2-methyl-3-[5-[4-[3-[4-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]pentoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-2-methyl-3-[3-[4-[3-[4-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]propoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is Cc1cc2c(cc1OCCCCCCN1CCN(C(=O)c3nc(-c4ccc(C(F)(F)F)cc4)n4ccccc34)CC1)N=C[C@@H]1CCCN1C2=O.Cc1cc2c(cc1OCCCCCN1CCN(C(=O)c3nc(-c4ccc(C(F)(F)F)cc4)n4ccccc34)CC1)N=C[C@@H]1CCCN1C2=O.Cc1cc2c(cc1OCCCCN1CCN(C(=O)c3nc(-c4ccc(C(F)(F)F)cc4)n4ccccc34)CC1)N=C[C@@H]1CCCN1C2=O.Cc1cc2c(cc1OCCCN1CCN(C(=O)c3nc(-c4ccc(C(F)(F)F)cc4)n4ccccc34)CC1)N=C[C@@H]1CCCN1C2=O.

What is the InChIKey of (6aS)-2-methyl-3-[4-[4-[3-[4-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]butoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-2-methyl-3-[6-[4-[3-[4-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-2-methyl-3-[5-[4-[3-[4-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]pentoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-2-methyl-3-[3-[4-[3-[4-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]propoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The InChIKey is MMMZELPSBQOPSN-QURWHIHISA-N. The full InChI is InChI=1S/C38H41F3N6O3.C37H39F3N6O3.C36H37F3N6O3.C35H35F3N6O3/c1-26-23-30-31(42-25-29-9-8-17-46(29)36(30)48)24-33(26)50-22-7-3-2-5-15-44-18-20-45(21-19-44)37(49)34-32-10-4-6-16-47(32)35(43-34)27-11-13-28(14-12-27)38(39,40)41;1-25-22-29-30(41-24-28-8-7-16-45(28)35(29)47)23-32(25)49-21-6-2-4-14-43-17-19-44(20-18-43)36(48)33-31-9-3-5-15-46(31)34(42-33)26-10-12-27(13-11-26)37(38,39)40;1-24-21-28-29(40-23-27-7-6-15-44(27)34(28)46)22-31(24)48-20-5-4-13-42-16-18-43(19-17-42)35(47)32-30-8-2-3-14-45(30)33(41-32)25-9-11-26(12-10-25)36(37,38)39;1-23-20-27-28(39-22-26-6-4-14-43(26)33(27)45)21-30(23)47-19-5-12-41-15-17-42(18-16-41)34(46)31-29-7-2-3-13-44(29)32(40-31)24-8-10-25(11-9-24)35(36,37)38/h4,6,10-14,16,23-25,29H,2-3,5,7-9,15,17-22H2,1H3;3,5,9-13,15,22-24,28H,2,4,6-8,14,16-21H2,1H3;2-3,8-12,14,21-23,27H,4-7,13,15-20H2,1H3;2-3,7-11,13,20-22,26H,4-6,12,14-19H2,1H3/t29-;28-;27-;26-/m0000/s1.

What are the key properties of (6aS)-2-methyl-3-[4-[4-[3-[4-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]butoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-2-methyl-3-[6-[4-[3-[4-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-2-methyl-3-[5-[4-[3-[4-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]pentoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-2-methyl-3-[3-[4-[3-[4-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]propoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

(6aS)-2-methyl-3-[4-[4-[3-[4-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]butoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-2-methyl-3-[6-[4-[3-[4-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-2-methyl-3-[5-[4-[3-[4-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]pentoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-2-methyl-3-[3-[4-[3-[4-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]propoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 2662.95 g/mol, XLogP of 25.84, 34 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (6aS)-2-methyl-3-[4-[4-[3-[4-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]butoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-2-methyl-3-[6-[4-[3-[4-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-2-methyl-3-[5-[4-[3-[4-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]pentoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-2-methyl-3-[3-[4-[3-[4-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]propoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 159609604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).