(6aS)-3-[3-[3,6-bis(4-methoxyphenyl)carbazol-9-yl]propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

C42H39N3O5 — CID 53468631

About (6aS)-3-[3-[3,6-bis(4-methoxyphenyl)carbazol-9-yl]propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

(6aS)-3-[3-[3,6-bis(4-methoxyphenyl)carbazol-9-yl]propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 53468631) has the molecular formula C42H39N3O5 and a molecular weight of 665.79 g/mol. Its IUPAC name is (6aS)-3-[3-[3,6-bis(4-methoxyphenyl)carbazol-9-yl]propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

• Compound Name: (6aS)-3-[3-[3,6-bis(4-methoxyphenyl)carbazol-9-yl]propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
• PubChem CID: 53468631
• Molecular Formula: C42H39N3O5
• Molecular Weight: 665.79 g/mol
• Exact Mass: 665.29
• IUPAC Name: (6aS)-3-[3-[3,6-bis(4-methoxyphenyl)carbazol-9-yl]propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
• SMILES: COc1ccc(-c2ccc3c(c2)c2cc(-c4ccc(OC)cc4)ccc2n3CCCOc2cc3c(cc2OC)C(=O)N2CCC[C@H]2C=N3)cc1
• InChI: InChI=1S/C42H39N3O5/c1-47-32-13-7-27(8-14-32)29-11-17-38-34(22-29)35-23-30(28-9-15-33(48-2)16-10-28)12-18-39(35)45(38)20-5-21-50-41-25-37-36(24-40(41)49-3)42(46)44-19-4-6-31(44)26-43-37/h7-18,22-26,31H,4-6,19-21H2,1-3H3/t31-/m0/s1
• InChIKey: RXKJUQSFJSFWQC-HKBQPEDESA-N
• XLogP: 8.94
• TPSA: 74.52 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.79
LogP ≤ 5	8.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6aS)-3-[3-[3,6-bis(4-methoxyphenyl)carbazol-9-yl]propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The IUPAC name of (6aS)-3-[3-[3,6-bis(4-methoxyphenyl)carbazol-9-yl]propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 53468631) is (6aS)-3-[3-[3,6-bis(4-methoxyphenyl)carbazol-9-yl]propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

What is the SMILES notation for (6aS)-3-[3-[3,6-bis(4-methoxyphenyl)carbazol-9-yl]propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The canonical SMILES for (6aS)-3-[3-[3,6-bis(4-methoxyphenyl)carbazol-9-yl]propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is COc1ccc(-c2ccc3c(c2)c2cc(-c4ccc(OC)cc4)ccc2n3CCCOc2cc3c(cc2OC)C(=O)N2CCC[C@H]2C=N3)cc1.

What is the InChIKey of (6aS)-3-[3-[3,6-bis(4-methoxyphenyl)carbazol-9-yl]propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The InChIKey is RXKJUQSFJSFWQC-HKBQPEDESA-N. The full InChI is InChI=1S/C42H39N3O5/c1-47-32-13-7-27(8-14-32)29-11-17-38-34(22-29)35-23-30(28-9-15-33(48-2)16-10-28)12-18-39(35)45(38)20-5-21-50-41-25-37-36(24-40(41)49-3)42(46)44-19-4-6-31(44)26-43-37/h7-18,22-26,31H,4-6,19-21H2,1-3H3/t31-/m0/s1.

What are the key properties of (6aS)-3-[3-[3,6-bis(4-methoxyphenyl)carbazol-9-yl]propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

(6aS)-3-[3-[3,6-bis(4-methoxyphenyl)carbazol-9-yl]propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 665.79 g/mol, XLogP of 8.94, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6aS)-3-[3-[3,6-bis(4-methoxyphenyl)carbazol-9-yl]propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 53468631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).