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

C43H41N3O5 — CID 53468827

IUPAC(6aS)-3-[4-[3,6-bis(4-methoxyphenyl)carbazol-9-yl]butoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCOc1ccc(-c2ccc3c(c2)c2cc(-c4ccc(OC)cc4)ccc2n3CCCCOc2cc3c(cc2OC)C(=O)N2CCC[C@H]2C=N3)cc1
InChIInChI=1S/C43H41N3O5/c1-48-33-14-8-28(9-15-33)30-12-18-39-35(23-30)36-24-31(29-10-16-34(49-2)17-11-29)13-19-40(36)46(39)20-4-5-22-51-42-26-38-37(25-41(42)50-3)43(47)45-21-6-7-32(45)27-44-38/h8-19,23-27,32H,4-7,20-22H2,1-3H3/t32-/m0/s1
InChIKeyVHYMATYSRJJSPW-YTTGMZPUSA-N
MW679.82 g/mol
LogP9.33
Rot. Bonds11

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

(6aS)-3-[4-[3,6-bis(4-methoxyphenyl)carbazol-9-yl]butoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 53468827) has the molecular formula C43H41N3O5 and a molecular weight of 679.82 g/mol. Its IUPAC name is (6aS)-3-[4-[3,6-bis(4-methoxyphenyl)carbazol-9-yl]butoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

Compound Name(6aS)-3-[4-[3,6-bis(4-methoxyphenyl)carbazol-9-yl]butoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
PubChem CID53468827
Molecular FormulaC43H41N3O5
Molecular Weight679.82 g/mol
Exact Mass679.30
IUPAC Name(6aS)-3-[4-[3,6-bis(4-methoxyphenyl)carbazol-9-yl]butoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCOc1ccc(-c2ccc3c(c2)c2cc(-c4ccc(OC)cc4)ccc2n3CCCCOc2cc3c(cc2OC)C(=O)N2CCC[C@H]2C=N3)cc1
InChIInChI=1S/C43H41N3O5/c1-48-33-14-8-28(9-15-33)30-12-18-39-35(23-30)36-24-31(29-10-16-34(49-2)17-11-29)13-19-40(36)46(39)20-4-5-22-51-42-26-38-37(25-41(42)50-3)43(47)45-21-6-7-32(45)27-44-38/h8-19,23-27,32H,4-7,20-22H2,1-3H3/t32-/m0/s1
InChIKeyVHYMATYSRJJSPW-YTTGMZPUSA-N
XLogP9.33
TPSA74.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.82
LogP ≤ 59.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (6aS)-3-[4-[3,6-bis(4-methoxyphenyl)carbazol-9-yl]butoxy]-2-methoxy-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)-3-[4-[3,6-bis(4-methoxyphenyl)carbazol-9-yl]butoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The IUPAC name of (6aS)-3-[4-[3,6-bis(4-methoxyphenyl)carbazol-9-yl]butoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 53468827) is (6aS)-3-[4-[3,6-bis(4-methoxyphenyl)carbazol-9-yl]butoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.
What is the SMILES notation for (6aS)-3-[4-[3,6-bis(4-methoxyphenyl)carbazol-9-yl]butoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The canonical SMILES for (6aS)-3-[4-[3,6-bis(4-methoxyphenyl)carbazol-9-yl]butoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is COc1ccc(-c2ccc3c(c2)c2cc(-c4ccc(OC)cc4)ccc2n3CCCCOc2cc3c(cc2OC)C(=O)N2CCC[C@H]2C=N3)cc1.
What is the InChIKey of (6aS)-3-[4-[3,6-bis(4-methoxyphenyl)carbazol-9-yl]butoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The InChIKey is VHYMATYSRJJSPW-YTTGMZPUSA-N. The full InChI is InChI=1S/C43H41N3O5/c1-48-33-14-8-28(9-15-33)30-12-18-39-35(23-30)36-24-31(29-10-16-34(49-2)17-11-29)13-19-40(36)46(39)20-4-5-22-51-42-26-38-37(25-41(42)50-3)43(47)45-21-6-7-32(45)27-44-38/h8-19,23-27,32H,4-7,20-22H2,1-3H3/t32-/m0/s1.
What are the key properties of (6aS)-3-[4-[3,6-bis(4-methoxyphenyl)carbazol-9-yl]butoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
(6aS)-3-[4-[3,6-bis(4-methoxyphenyl)carbazol-9-yl]butoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 679.82 g/mol, XLogP of 9.33, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-3-[4-[3,6-bis(4-methoxyphenyl)carbazol-9-yl]butoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 53468827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).