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

C33H31N5O7 — CID 54769988

IUPAC(6aS,8S)-8-[4-[[4-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]triazol-1-yl]-2,3-dimethoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCOc1cc2c(cc1OC)C(=O)N1C[C@@H](n3cc(COc4ccc(/C=C/C(=O)c5ccccc5O)cc4OC)nn3)C[C@H]1C=N2
InChIInChI=1S/C33H31N5O7/c1-42-30-12-20(8-10-28(40)24-6-4-5-7-27(24)39)9-11-29(30)45-19-21-17-38(36-35-21)23-13-22-16-34-26-15-32(44-3)31(43-2)14-25(26)33(41)37(22)18-23/h4-12,14-17,22-23,39H,13,18-19H2,1-3H3/b10-8+/t22-,23-/m0/s1
InChIKeySRFJKGPAHNCNKY-VYPDXDIHSA-N
MW609.64 g/mol
LogP4.66
Rot. Bonds10

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

(6aS,8S)-8-[4-[[4-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]triazol-1-yl]-2,3-dimethoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 54769988) has the molecular formula C33H31N5O7 and a molecular weight of 609.64 g/mol. Its IUPAC name is (6aS,8S)-8-[4-[[4-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]triazol-1-yl]-2,3-dimethoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

Compound Name(6aS,8S)-8-[4-[[4-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]triazol-1-yl]-2,3-dimethoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
PubChem CID54769988
Molecular FormulaC33H31N5O7
Molecular Weight609.64 g/mol
Exact Mass609.22
IUPAC Name(6aS,8S)-8-[4-[[4-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]triazol-1-yl]-2,3-dimethoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCOc1cc2c(cc1OC)C(=O)N1C[C@@H](n3cc(COc4ccc(/C=C/C(=O)c5ccccc5O)cc4OC)nn3)C[C@H]1C=N2
InChIInChI=1S/C33H31N5O7/c1-42-30-12-20(8-10-28(40)24-6-4-5-7-27(24)39)9-11-29(30)45-19-21-17-38(36-35-21)23-13-22-16-34-26-15-32(44-3)31(43-2)14-25(26)33(41)37(22)18-23/h4-12,14-17,22-23,39H,13,18-19H2,1-3H3/b10-8+/t22-,23-/m0/s1
InChIKeySRFJKGPAHNCNKY-VYPDXDIHSA-N
XLogP4.66
TPSA137.60 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.64
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (6aS,8S)-8-[4-[[4-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]triazol-1-yl]-2,3-dimethoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6aS,8S)-8-[4-[[4-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]triazol-1-yl]-2,3-dimethoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The IUPAC name of (6aS,8S)-8-[4-[[4-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]triazol-1-yl]-2,3-dimethoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 54769988) is (6aS,8S)-8-[4-[[4-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]triazol-1-yl]-2,3-dimethoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.
What is the SMILES notation for (6aS,8S)-8-[4-[[4-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]triazol-1-yl]-2,3-dimethoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The canonical SMILES for (6aS,8S)-8-[4-[[4-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]triazol-1-yl]-2,3-dimethoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is COc1cc2c(cc1OC)C(=O)N1C[C@@H](n3cc(COc4ccc(/C=C/C(=O)c5ccccc5O)cc4OC)nn3)C[C@H]1C=N2.
What is the InChIKey of (6aS,8S)-8-[4-[[4-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]triazol-1-yl]-2,3-dimethoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The InChIKey is SRFJKGPAHNCNKY-VYPDXDIHSA-N. The full InChI is InChI=1S/C33H31N5O7/c1-42-30-12-20(8-10-28(40)24-6-4-5-7-27(24)39)9-11-29(30)45-19-21-17-38(36-35-21)23-13-22-16-34-26-15-32(44-3)31(43-2)14-25(26)33(41)37(22)18-23/h4-12,14-17,22-23,39H,13,18-19H2,1-3H3/b10-8+/t22-,23-/m0/s1.
What are the key properties of (6aS,8S)-8-[4-[[4-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]triazol-1-yl]-2,3-dimethoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
(6aS,8S)-8-[4-[[4-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]triazol-1-yl]-2,3-dimethoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 609.64 g/mol, XLogP of 4.66, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,8S)-8-[4-[[4-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]triazol-1-yl]-2,3-dimethoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 54769988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).