(6aS)-3-[[1-[5-[4-[(E)-3-(4-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 54769774

IUPAC(6aS)-3-[[1-[5-[4-[(E)-3-(4-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)c2ccc(O)cc2)ccc1OCCCCCn1cc(COc2cc3c(cc2OC)C(=O)N2CCC[C@H]2C=N3)nn1
InChIInChI=1S/C37H39N5O7/c1-46-34-19-25(8-14-32(44)26-10-12-29(43)13-11-26)9-15-33(34)48-18-5-3-4-16-41-23-27(39-40-41)24-49-36-21-31-30(20-35(36)47-2)37(45)42-17-6-7-28(42)22-38-31/h8-15,19-23,28,43H,3-7,16-18,24H2,1-2H3/b14-8+/t28-/m0/s1
InChIKeyFFDDEBWDNHDUDZ-XFADDWSHSA-N
MW665.75 g/mol
LogP6.05
Rot. Bonds15

About (6aS)-3-[[1-[5-[4-[(E)-3-(4-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-(4-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 54769774) 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-(4-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-(4-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 CID54769774
Molecular FormulaC37H39N5O7
Molecular Weight665.75 g/mol
Exact Mass665.28
IUPAC Name(6aS)-3-[[1-[5-[4-[(E)-3-(4-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)c2ccc(O)cc2)ccc1OCCCCCn1cc(COc2cc3c(cc2OC)C(=O)N2CCC[C@H]2C=N3)nn1
InChIInChI=1S/C37H39N5O7/c1-46-34-19-25(8-14-32(44)26-10-12-29(43)13-11-26)9-15-33(34)48-18-5-3-4-16-41-23-27(39-40-41)24-49-36-21-31-30(20-35(36)47-2)37(45)42-17-6-7-28(42)22-38-31/h8-15,19-23,28,43H,3-7,16-18,24H2,1-2H3/b14-8+/t28-/m0/s1
InChIKeyFFDDEBWDNHDUDZ-XFADDWSHSA-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'}

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Frequently Asked Questions

What is the IUPAC name of (6aS)-3-[[1-[5-[4-[(E)-3-(4-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-(4-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 54769774) is (6aS)-3-[[1-[5-[4-[(E)-3-(4-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-(4-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-(4-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)c2ccc(O)cc2)ccc1OCCCCCn1cc(COc2cc3c(cc2OC)C(=O)N2CCC[C@H]2C=N3)nn1.
What is the InChIKey of (6aS)-3-[[1-[5-[4-[(E)-3-(4-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 FFDDEBWDNHDUDZ-XFADDWSHSA-N. The full InChI is InChI=1S/C37H39N5O7/c1-46-34-19-25(8-14-32(44)26-10-12-29(43)13-11-26)9-15-33(34)48-18-5-3-4-16-41-23-27(39-40-41)24-49-36-21-31-30(20-35(36)47-2)37(45)42-17-6-7-28(42)22-38-31/h8-15,19-23,28,43H,3-7,16-18,24H2,1-2H3/b14-8+/t28-/m0/s1.
What are the key properties of (6aS)-3-[[1-[5-[4-[(E)-3-(4-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-(4-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-(4-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 54769774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).