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

C49H53N5O5 — CID 53469796

IUPAC(6aS)-3-[3-[4-[3-[3,6-bis(4-methoxyphenyl)carbazol-9-yl]propyl]piperazin-1-yl]propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCOc1ccc(-c2ccc3c(c2)c2cc(-c4ccc(OC)cc4)ccc2n3CCCN2CCN(CCCOc3cc4c(cc3OC)C(=O)N3CCC[C@H]3C=N4)CC2)cc1
InChIInChI=1S/C49H53N5O5/c1-56-39-14-8-34(9-15-39)36-12-18-45-41(29-36)42-30-37(35-10-16-40(57-2)17-11-35)13-19-46(42)54(45)23-5-20-51-24-26-52(27-25-51)21-6-28-59-48-32-44-43(31-47(48)58-3)49(55)53-22-4-7-38(53)33-50-44/h8-19,29-33,38H,4-7,20-28H2,1-3H3/t38-/m0/s1
InChIKeyZTWYVDICEREGTQ-LHEWISCISA-N
MW791.99 g/mol
LogP8.95
Rot. Bonds14

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

(6aS)-3-[3-[4-[3-[3,6-bis(4-methoxyphenyl)carbazol-9-yl]propyl]piperazin-1-yl]propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 53469796) has the molecular formula C49H53N5O5 and a molecular weight of 791.99 g/mol. Its IUPAC name is (6aS)-3-[3-[4-[3-[3,6-bis(4-methoxyphenyl)carbazol-9-yl]propyl]piperazin-1-yl]propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

Compound Name(6aS)-3-[3-[4-[3-[3,6-bis(4-methoxyphenyl)carbazol-9-yl]propyl]piperazin-1-yl]propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
PubChem CID53469796
Molecular FormulaC49H53N5O5
Molecular Weight791.99 g/mol
Exact Mass791.40
IUPAC Name(6aS)-3-[3-[4-[3-[3,6-bis(4-methoxyphenyl)carbazol-9-yl]propyl]piperazin-1-yl]propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCOc1ccc(-c2ccc3c(c2)c2cc(-c4ccc(OC)cc4)ccc2n3CCCN2CCN(CCCOc3cc4c(cc3OC)C(=O)N3CCC[C@H]3C=N4)CC2)cc1
InChIInChI=1S/C49H53N5O5/c1-56-39-14-8-34(9-15-39)36-12-18-45-41(29-36)42-30-37(35-10-16-40(57-2)17-11-35)13-19-46(42)54(45)23-5-20-51-24-26-52(27-25-51)21-6-28-59-48-32-44-43(31-47(48)58-3)49(55)53-22-4-7-38(53)33-50-44/h8-19,29-33,38H,4-7,20-28H2,1-3H3/t38-/m0/s1
InChIKeyZTWYVDICEREGTQ-LHEWISCISA-N
XLogP8.95
TPSA81.00 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.99
LogP ≤ 58.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (6aS)-3-[3-[4-[3-[3,6-bis(4-methoxyphenyl)carbazol-9-yl]propyl]piperazin-1-yl]propoxy]-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-[3-[4-[3-[3,6-bis(4-methoxyphenyl)carbazol-9-yl]propyl]piperazin-1-yl]propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The IUPAC name of (6aS)-3-[3-[4-[3-[3,6-bis(4-methoxyphenyl)carbazol-9-yl]propyl]piperazin-1-yl]propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 53469796) is (6aS)-3-[3-[4-[3-[3,6-bis(4-methoxyphenyl)carbazol-9-yl]propyl]piperazin-1-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-[4-[3-[3,6-bis(4-methoxyphenyl)carbazol-9-yl]propyl]piperazin-1-yl]propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The canonical SMILES for (6aS)-3-[3-[4-[3-[3,6-bis(4-methoxyphenyl)carbazol-9-yl]propyl]piperazin-1-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)ccc2n3CCCN2CCN(CCCOc3cc4c(cc3OC)C(=O)N3CCC[C@H]3C=N4)CC2)cc1.
What is the InChIKey of (6aS)-3-[3-[4-[3-[3,6-bis(4-methoxyphenyl)carbazol-9-yl]propyl]piperazin-1-yl]propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The InChIKey is ZTWYVDICEREGTQ-LHEWISCISA-N. The full InChI is InChI=1S/C49H53N5O5/c1-56-39-14-8-34(9-15-39)36-12-18-45-41(29-36)42-30-37(35-10-16-40(57-2)17-11-35)13-19-46(42)54(45)23-5-20-51-24-26-52(27-25-51)21-6-28-59-48-32-44-43(31-47(48)58-3)49(55)53-22-4-7-38(53)33-50-44/h8-19,29-33,38H,4-7,20-28H2,1-3H3/t38-/m0/s1.
What are the key properties of (6aS)-3-[3-[4-[3-[3,6-bis(4-methoxyphenyl)carbazol-9-yl]propyl]piperazin-1-yl]propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
(6aS)-3-[3-[4-[3-[3,6-bis(4-methoxyphenyl)carbazol-9-yl]propyl]piperazin-1-yl]propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 791.99 g/mol, XLogP of 8.95, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-3-[3-[4-[3-[3,6-bis(4-methoxyphenyl)carbazol-9-yl]propyl]piperazin-1-yl]propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 53469796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).