(6aS)-3-[[1-[5-[4-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]pentyl]triazol-4-yl]methoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

C37H39N5O7 — CID 54769567

IUPAC(6aS)-3-[[1-[5-[4-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]pentyl]triazol-4-yl]methoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCOc1cc(/C=C/C(=O)c2ccccc2O)ccc1OCCCCCn1cc(COc2cc3c(cc2OC)C(=O)N2CCC[C@H]2C=N3)nn1
InChIInChI=1S/C37H39N5O7/c1-46-34-19-25(12-14-32(44)28-10-4-5-11-31(28)43)13-15-33(34)48-18-7-3-6-16-41-23-26(39-40-41)24-49-36-21-30-29(20-35(36)47-2)37(45)42-17-8-9-27(42)22-38-30/h4-5,10-15,19-23,27,43H,3,6-9,16-18,24H2,1-2H3/b14-12+/t27-/m0/s1
InChIKeyBDXXIIXFACUISH-ZCUZSRHZSA-N
MW665.75 g/mol
LogP6.05
Rot. Bonds15

About (6aS)-3-[[1-[5-[4-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]pentyl]triazol-4-yl]methoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

(6aS)-3-[[1-[5-[4-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]pentyl]triazol-4-yl]methoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 54769567) has the molecular formula C37H39N5O7 and a molecular weight of 665.75 g/mol. Its IUPAC name is (6aS)-3-[[1-[5-[4-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]pentyl]triazol-4-yl]methoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

Compound Name(6aS)-3-[[1-[5-[4-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]pentyl]triazol-4-yl]methoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
PubChem CID54769567
Molecular FormulaC37H39N5O7
Molecular Weight665.75 g/mol
Exact Mass665.28
IUPAC Name(6aS)-3-[[1-[5-[4-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]pentyl]triazol-4-yl]methoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCOc1cc(/C=C/C(=O)c2ccccc2O)ccc1OCCCCCn1cc(COc2cc3c(cc2OC)C(=O)N2CCC[C@H]2C=N3)nn1
InChIInChI=1S/C37H39N5O7/c1-46-34-19-25(12-14-32(44)28-10-4-5-11-31(28)43)13-15-33(34)48-18-7-3-6-16-41-23-26(39-40-41)24-49-36-21-30-29(20-35(36)47-2)37(45)42-17-8-9-27(42)22-38-30/h4-5,10-15,19-23,27,43H,3,6-9,16-18,24H2,1-2H3/b14-12+/t27-/m0/s1
InChIKeyBDXXIIXFACUISH-ZCUZSRHZSA-N
XLogP6.05
TPSA137.60 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500665.75
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (6aS)-3-[[1-[5-[4-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]pentyl]triazol-4-yl]methoxy]-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-[[1-[5-[4-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]pentyl]triazol-4-yl]methoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The IUPAC name of (6aS)-3-[[1-[5-[4-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]pentyl]triazol-4-yl]methoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 54769567) is (6aS)-3-[[1-[5-[4-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]pentyl]triazol-4-yl]methoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.
What is the SMILES notation for (6aS)-3-[[1-[5-[4-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]pentyl]triazol-4-yl]methoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The canonical SMILES for (6aS)-3-[[1-[5-[4-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]pentyl]triazol-4-yl]methoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is COc1cc(/C=C/C(=O)c2ccccc2O)ccc1OCCCCCn1cc(COc2cc3c(cc2OC)C(=O)N2CCC[C@H]2C=N3)nn1.
What is the InChIKey of (6aS)-3-[[1-[5-[4-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]pentyl]triazol-4-yl]methoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The InChIKey is BDXXIIXFACUISH-ZCUZSRHZSA-N. The full InChI is InChI=1S/C37H39N5O7/c1-46-34-19-25(12-14-32(44)28-10-4-5-11-31(28)43)13-15-33(34)48-18-7-3-6-16-41-23-26(39-40-41)24-49-36-21-30-29(20-35(36)47-2)37(45)42-17-8-9-27(42)22-38-30/h4-5,10-15,19-23,27,43H,3,6-9,16-18,24H2,1-2H3/b14-12+/t27-/m0/s1.
What are the key properties of (6aS)-3-[[1-[5-[4-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]pentyl]triazol-4-yl]methoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
(6aS)-3-[[1-[5-[4-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]pentyl]triazol-4-yl]methoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 665.75 g/mol, XLogP of 6.05, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-3-[[1-[5-[4-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]pentyl]triazol-4-yl]methoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 54769567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).