(6aS)-3-[3-[[(6aS)-8-(4-aminophenyl)-2-methoxy-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-cyclopropyl-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

C38H39N5O6 — CID 135214661

About (6aS)-3-[3-[[(6aS)-8-(4-aminophenyl)-2-methoxy-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-cyclopropyl-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

(6aS)-3-[3-[[(6aS)-8-(4-aminophenyl)-2-methoxy-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-cyclopropyl-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 135214661) has the molecular formula C38H39N5O6 and a molecular weight of 661.76 g/mol. Its IUPAC name is (6aS)-3-[3-[[(6aS)-8-(4-aminophenyl)-2-methoxy-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-cyclopropyl-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

• Compound Name: (6aS)-3-[3-[[(6aS)-8-(4-aminophenyl)-2-methoxy-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-cyclopropyl-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
• PubChem CID: 135214661
• Molecular Formula: C38H39N5O6
• Molecular Weight: 661.76 g/mol
• Exact Mass: 661.29
• IUPAC Name: (6aS)-3-[3-[[(6aS)-8-(4-aminophenyl)-2-methoxy-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-cyclopropyl-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
• SMILES: COc1cc2c(cc1OCCCOc1cc3c(cc1OC)C(=O)N1C=C(c4ccc(N)cc4)C[C@H]1CN3)N=C[C@@H]1CC(C3CC3)=CN1C2=O
• InChI: InChI=1S/C38H39N5O6/c1-46-33-14-29-31(40-18-27-12-24(22-4-5-22)20-42(27)37(29)44)16-35(33)48-10-3-11-49-36-17-32-30(15-34(36)47-2)38(45)43-21-25(13-28(43)19-41-32)23-6-8-26(39)9-7-23/h6-9,14-18,20-22,27-28,41H,3-5,10-13,19,39H2,1-2H3/t27-,28-/m0/s1
• InChIKey: LINIPGBJDJVIAL-NSOVKSMOSA-N
• XLogP: 6.04
• TPSA: 127.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.76
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6aS)-3-[3-[[(6aS)-8-(4-aminophenyl)-2-methoxy-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-cyclopropyl-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The IUPAC name of (6aS)-3-[3-[[(6aS)-8-(4-aminophenyl)-2-methoxy-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-cyclopropyl-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 135214661) is (6aS)-3-[3-[[(6aS)-8-(4-aminophenyl)-2-methoxy-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-cyclopropyl-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

What is the SMILES notation for (6aS)-3-[3-[[(6aS)-8-(4-aminophenyl)-2-methoxy-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-cyclopropyl-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The canonical SMILES for (6aS)-3-[3-[[(6aS)-8-(4-aminophenyl)-2-methoxy-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-cyclopropyl-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is COc1cc2c(cc1OCCCOc1cc3c(cc1OC)C(=O)N1C=C(c4ccc(N)cc4)C[C@H]1CN3)N=C[C@@H]1CC(C3CC3)=CN1C2=O.

What is the InChIKey of (6aS)-3-[3-[[(6aS)-8-(4-aminophenyl)-2-methoxy-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-cyclopropyl-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The InChIKey is LINIPGBJDJVIAL-NSOVKSMOSA-N. The full InChI is InChI=1S/C38H39N5O6/c1-46-33-14-29-31(40-18-27-12-24(22-4-5-22)20-42(27)37(29)44)16-35(33)48-10-3-11-49-36-17-32-30(15-34(36)47-2)38(45)43-21-25(13-28(43)19-41-32)23-6-8-26(39)9-7-23/h6-9,14-18,20-22,27-28,41H,3-5,10-13,19,39H2,1-2H3/t27-,28-/m0/s1.

What are the key properties of (6aS)-3-[3-[[(6aS)-8-(4-aminophenyl)-2-methoxy-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-cyclopropyl-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

(6aS)-3-[3-[[(6aS)-8-(4-aminophenyl)-2-methoxy-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-cyclopropyl-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 661.76 g/mol, XLogP of 6.04, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6aS)-3-[3-[[(6aS)-8-(4-aminophenyl)-2-methoxy-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-cyclopropyl-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 135214661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).