(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

C37H39F3N6O3 — CID 70808096

IUPAC(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
SMILESCc1cc2c(cc1OCCCCCN1CCN(C(=O)c3nc(-c4ccc(C(F)(F)F)cc4)n4ccccc34)CC1)N=C[C@@H]1CCCN1C2=O
InChIInChI=1S/C37H39F3N6O3/c1-25-22-29-30(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/h3,5,9-13,15,22-24,28H,2,4,6-8,14,16-21H2,1H3/t28-/m0/s1
InChIKeyGIIVKLXDRSGZLQ-NDEPHWFRSA-N
MW672.75 g/mol
LogP6.66
Rot. Bonds9

About (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-[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 (PubChem CID 70808096) has the molecular formula C37H39F3N6O3 and a molecular weight of 672.75 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID70808096
Molecular FormulaC37H39F3N6O3
Molecular Weight672.75 g/mol
Exact Mass672.30
IUPAC Name(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
SMILESCc1cc2c(cc1OCCCCCN1CCN(C(=O)c3nc(-c4ccc(C(F)(F)F)cc4)n4ccccc34)CC1)N=C[C@@H]1CCCN1C2=O
InChIInChI=1S/C37H39F3N6O3/c1-25-22-29-30(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/h3,5,9-13,15,22-24,28H,2,4,6-8,14,16-21H2,1H3/t28-/m0/s1
InChIKeyGIIVKLXDRSGZLQ-NDEPHWFRSA-N
XLogP6.66
TPSA82.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.75
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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 (CID 70808096) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc2c(cc1OCCCCCN1CCN(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-[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?
The InChIKey is GIIVKLXDRSGZLQ-NDEPHWFRSA-N. The full InChI is InChI=1S/C37H39F3N6O3/c1-25-22-29-30(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/h3,5,9-13,15,22-24,28H,2,4,6-8,14,16-21H2,1H3/t28-/m0/s1.
What are the key properties of (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-[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 has a molecular weight of 672.75 g/mol, XLogP of 6.66, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 70808096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).