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

C36H37N5O7 — CID 54769566

IUPAC(6aS)-3-[[1-[4-[4-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]butyl]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)ccc1OCCCCn1cc(COc2cc3c(cc2OC)C(=O)N2CCC[C@H]2C=N3)nn1
InChIInChI=1S/C36H37N5O7/c1-45-33-18-24(11-13-31(43)27-9-3-4-10-30(27)42)12-14-32(33)47-17-6-5-15-40-22-25(38-39-40)23-48-35-20-29-28(19-34(35)46-2)36(44)41-16-7-8-26(41)21-37-29/h3-4,9-14,18-22,26,42H,5-8,15-17,23H2,1-2H3/b13-11+/t26-/m0/s1
InChIKeyKMUSZFHAVLGOED-PUHSMXRQSA-N
MW651.72 g/mol
LogP5.66
Rot. Bonds14

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

(6aS)-3-[[1-[4-[4-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]butyl]triazol-4-yl]methoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 54769566) has the molecular formula C36H37N5O7 and a molecular weight of 651.72 g/mol. Its IUPAC name is (6aS)-3-[[1-[4-[4-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]butyl]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-[4-[4-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]butyl]triazol-4-yl]methoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
PubChem CID54769566
Molecular FormulaC36H37N5O7
Molecular Weight651.72 g/mol
Exact Mass651.27
IUPAC Name(6aS)-3-[[1-[4-[4-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]butyl]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)ccc1OCCCCn1cc(COc2cc3c(cc2OC)C(=O)N2CCC[C@H]2C=N3)nn1
InChIInChI=1S/C36H37N5O7/c1-45-33-18-24(11-13-31(43)27-9-3-4-10-30(27)42)12-14-32(33)47-17-6-5-15-40-22-25(38-39-40)23-48-35-20-29-28(19-34(35)46-2)36(44)41-16-7-8-26(41)21-37-29/h3-4,9-14,18-22,26,42H,5-8,15-17,23H2,1-2H3/b13-11+/t26-/m0/s1
InChIKeyKMUSZFHAVLGOED-PUHSMXRQSA-N
XLogP5.66
TPSA137.60 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500651.72
LogP ≤ 55.66
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'}

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Frequently Asked Questions

What is the IUPAC name of (6aS)-3-[[1-[4-[4-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]butyl]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-[4-[4-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]butyl]triazol-4-yl]methoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 54769566) is (6aS)-3-[[1-[4-[4-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]butyl]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-[4-[4-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]butyl]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-[4-[4-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]butyl]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)ccc1OCCCCn1cc(COc2cc3c(cc2OC)C(=O)N2CCC[C@H]2C=N3)nn1.
What is the InChIKey of (6aS)-3-[[1-[4-[4-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]butyl]triazol-4-yl]methoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The InChIKey is KMUSZFHAVLGOED-PUHSMXRQSA-N. The full InChI is InChI=1S/C36H37N5O7/c1-45-33-18-24(11-13-31(43)27-9-3-4-10-30(27)42)12-14-32(33)47-17-6-5-15-40-22-25(38-39-40)23-48-35-20-29-28(19-34(35)46-2)36(44)41-16-7-8-26(41)21-37-29/h3-4,9-14,18-22,26,42H,5-8,15-17,23H2,1-2H3/b13-11+/t26-/m0/s1.
What are the key properties of (6aS)-3-[[1-[4-[4-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]butyl]triazol-4-yl]methoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
(6aS)-3-[[1-[4-[4-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]butyl]triazol-4-yl]methoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 651.72 g/mol, XLogP of 5.66, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-3-[[1-[4-[4-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]butyl]triazol-4-yl]methoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 54769566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).