(6aS)-3-[3-[[(6aS)-8-(4-aminophenyl)-2-methyl-11-oxo-6a,7-dihydropyrrolo[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

C38H37N5O5 — CID 118391303

About (6aS)-3-[3-[[(6aS)-8-(4-aminophenyl)-2-methyl-11-oxo-6a,7-dihydropyrrolo[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-methyl-11-oxo-6a,7-dihydropyrrolo[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 118391303) has the molecular formula C38H37N5O5 and a molecular weight of 643.74 g/mol. Its IUPAC name is (6aS)-3-[3-[[(6aS)-8-(4-aminophenyl)-2-methyl-11-oxo-6a,7-dihydropyrrolo[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-methyl-11-oxo-6a,7-dihydropyrrolo[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: 118391303
• Molecular Formula: C38H37N5O5
• Molecular Weight: 643.74 g/mol
• Exact Mass: 643.28
• IUPAC Name: (6aS)-3-[3-[[(6aS)-8-(4-aminophenyl)-2-methyl-11-oxo-6a,7-dihydropyrrolo[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(cc1C)C(=O)N1C=C(c4ccc(N)cc4)C[C@H]1C=N3)N=C[C@@H]1CC(C3CC3)=CN1C2=O
• InChI: InChI=1S/C38H37N5O5/c1-22-12-30-32(40-18-28-14-26(21-42(28)37(30)44)24-6-8-27(39)9-7-24)16-34(22)47-10-3-11-48-36-17-33-31(15-35(36)46-2)38(45)43-20-25(23-4-5-23)13-29(43)19-41-33/h6-9,12,15-21,23,28-29H,3-5,10-11,13-14,39H2,1-2H3/t28-,29-/m0/s1
• InChIKey: PSBYPZUHSLKEBR-VMPREFPWSA-N
• XLogP: 6.63
• TPSA: 119.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.74
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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-methyl-11-oxo-6a,7-dihydropyrrolo[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-methyl-11-oxo-6a,7-dihydropyrrolo[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 118391303) is (6aS)-3-[3-[[(6aS)-8-(4-aminophenyl)-2-methyl-11-oxo-6a,7-dihydropyrrolo[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-methyl-11-oxo-6a,7-dihydropyrrolo[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-methyl-11-oxo-6a,7-dihydropyrrolo[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(cc1C)C(=O)N1C=C(c4ccc(N)cc4)C[C@H]1C=N3)N=C[C@@H]1CC(C3CC3)=CN1C2=O.

What is the InChIKey of (6aS)-3-[3-[[(6aS)-8-(4-aminophenyl)-2-methyl-11-oxo-6a,7-dihydropyrrolo[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 PSBYPZUHSLKEBR-VMPREFPWSA-N. The full InChI is InChI=1S/C38H37N5O5/c1-22-12-30-32(40-18-28-14-26(21-42(28)37(30)44)24-6-8-27(39)9-7-24)16-34(22)47-10-3-11-48-36-17-33-31(15-35(36)46-2)38(45)43-20-25(23-4-5-23)13-29(43)19-41-33/h6-9,12,15-21,23,28-29H,3-5,10-11,13-14,39H2,1-2H3/t28-,29-/m0/s1.

What are the key properties of (6aS)-3-[3-[[(6aS)-8-(4-aminophenyl)-2-methyl-11-oxo-6a,7-dihydropyrrolo[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-methyl-11-oxo-6a,7-dihydropyrrolo[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 643.74 g/mol, XLogP of 6.63, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6aS)-3-[3-[[(6aS)-8-(4-aminophenyl)-2-methyl-11-oxo-6a,7-dihydropyrrolo[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 118391303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).