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

C35H35N5O7 — CID 54769565

IUPAC(6aS)-3-[[1-[3-[4-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]propyl]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)ccc1OCCCn1cc(COc2cc3c(cc2OC)C(=O)N2CCC[C@H]2C=N3)nn1
InChIInChI=1S/C35H35N5O7/c1-44-32-17-23(10-12-30(42)26-8-3-4-9-29(26)41)11-13-31(32)46-16-6-14-39-21-24(37-38-39)22-47-34-19-28-27(18-33(34)45-2)35(43)40-15-5-7-25(40)20-36-28/h3-4,8-13,17-21,25,41H,5-7,14-16,22H2,1-2H3/b12-10+/t25-/m0/s1
InChIKeyBPDDHMZGAHCLSN-DWOOMVRVSA-N
MW637.69 g/mol
LogP5.27
Rot. Bonds13

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

(6aS)-3-[[1-[3-[4-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]propyl]triazol-4-yl]methoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 54769565) has the molecular formula C35H35N5O7 and a molecular weight of 637.69 g/mol. Its IUPAC name is (6aS)-3-[[1-[3-[4-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]propyl]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-[3-[4-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]propyl]triazol-4-yl]methoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
PubChem CID54769565
Molecular FormulaC35H35N5O7
Molecular Weight637.69 g/mol
Exact Mass637.25
IUPAC Name(6aS)-3-[[1-[3-[4-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]propyl]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)ccc1OCCCn1cc(COc2cc3c(cc2OC)C(=O)N2CCC[C@H]2C=N3)nn1
InChIInChI=1S/C35H35N5O7/c1-44-32-17-23(10-12-30(42)26-8-3-4-9-29(26)41)11-13-31(32)46-16-6-14-39-21-24(37-38-39)22-47-34-19-28-27(18-33(34)45-2)35(43)40-15-5-7-25(40)20-36-28/h3-4,8-13,17-21,25,41H,5-7,14-16,22H2,1-2H3/b12-10+/t25-/m0/s1
InChIKeyBPDDHMZGAHCLSN-DWOOMVRVSA-N
XLogP5.27
TPSA137.60 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500637.69
LogP ≤ 55.27
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-[3-[4-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]propyl]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-[3-[4-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]propyl]triazol-4-yl]methoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 54769565) is (6aS)-3-[[1-[3-[4-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]propyl]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-[3-[4-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]propyl]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-[3-[4-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]propyl]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)ccc1OCCCn1cc(COc2cc3c(cc2OC)C(=O)N2CCC[C@H]2C=N3)nn1.
What is the InChIKey of (6aS)-3-[[1-[3-[4-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]propyl]triazol-4-yl]methoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The InChIKey is BPDDHMZGAHCLSN-DWOOMVRVSA-N. The full InChI is InChI=1S/C35H35N5O7/c1-44-32-17-23(10-12-30(42)26-8-3-4-9-29(26)41)11-13-31(32)46-16-6-14-39-21-24(37-38-39)22-47-34-19-28-27(18-33(34)45-2)35(43)40-15-5-7-25(40)20-36-28/h3-4,8-13,17-21,25,41H,5-7,14-16,22H2,1-2H3/b12-10+/t25-/m0/s1.
What are the key properties of (6aS)-3-[[1-[3-[4-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]propyl]triazol-4-yl]methoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
(6aS)-3-[[1-[3-[4-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]propyl]triazol-4-yl]methoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 637.69 g/mol, XLogP of 5.27, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-3-[[1-[3-[4-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]propyl]triazol-4-yl]methoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 54769565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).