(6aS)-2-methoxy-3-[6-[2-methoxy-4-[(E)-3-oxo-3-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-1-enyl]phenoxy]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

C43H52N4O10 — CID 46199237

IUPAC(6aS)-2-methoxy-3-[6-[2-methoxy-4-[(E)-3-oxo-3-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-1-enyl]phenoxy]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCOc1cc(/C=C/C(=O)N2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)CC2)ccc1OCCCCCCOc1cc2c(cc1OC)C(=O)N1CCC[C@H]1C=N2
InChIInChI=1S/C43H52N4O10/c1-51-35-23-29(13-15-40(48)45-17-19-46(20-18-45)42(49)30-24-38(53-3)41(55-5)39(25-30)54-4)12-14-34(35)56-21-8-6-7-9-22-57-37-27-33-32(26-36(37)52-2)43(50)47-16-10-11-31(47)28-44-33/h12-15,23-28,31H,6-11,16-22H2,1-5H3/b15-13+/t31-/m0/s1
InChIKeyFQLMLNBRDCUYEA-CRWMHBFFSA-N
MW784.91 g/mol
LogP6.07
Rot. Bonds17

About (6aS)-2-methoxy-3-[6-[2-methoxy-4-[(E)-3-oxo-3-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-1-enyl]phenoxy]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

(6aS)-2-methoxy-3-[6-[2-methoxy-4-[(E)-3-oxo-3-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-1-enyl]phenoxy]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 46199237) has the molecular formula C43H52N4O10 and a molecular weight of 784.91 g/mol. Its IUPAC name is (6aS)-2-methoxy-3-[6-[2-methoxy-4-[(E)-3-oxo-3-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-1-enyl]phenoxy]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

Compound Name(6aS)-2-methoxy-3-[6-[2-methoxy-4-[(E)-3-oxo-3-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-1-enyl]phenoxy]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
PubChem CID46199237
Molecular FormulaC43H52N4O10
Molecular Weight784.91 g/mol
Exact Mass784.37
IUPAC Name(6aS)-2-methoxy-3-[6-[2-methoxy-4-[(E)-3-oxo-3-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-1-enyl]phenoxy]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCOc1cc(/C=C/C(=O)N2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)CC2)ccc1OCCCCCCOc1cc2c(cc1OC)C(=O)N1CCC[C@H]1C=N2
InChIInChI=1S/C43H52N4O10/c1-51-35-23-29(13-15-40(48)45-17-19-46(20-18-45)42(49)30-24-38(53-3)41(55-5)39(25-30)54-4)12-14-34(35)56-21-8-6-7-9-22-57-37-27-33-32(26-36(37)52-2)43(50)47-16-10-11-31(47)28-44-33/h12-15,23-28,31H,6-11,16-22H2,1-5H3/b15-13+/t31-/m0/s1
InChIKeyFQLMLNBRDCUYEA-CRWMHBFFSA-N
XLogP6.07
TPSA137.90 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500784.91
LogP ≤ 56.07
H-Bond Donors ≤ 50
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)-2-methoxy-3-[6-[2-methoxy-4-[(E)-3-oxo-3-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-1-enyl]phenoxy]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one with MolForge

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Related Compounds

(6aS)-2-methoxy-3-[10-[2-methoxy-4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenoxy]decoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 46200175
(6aS)-2-(hydroxymethyl)-3-[2-[2-methoxy-4-(3-morpholin-4-yl-3-oxoprop-1-enyl)phenoxy]ethoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 123599223
(6aR)-2-(hydroxymethyl)-3-[2-[2-methoxy-4-(3-oxobut-1-enyl)phenoxy]ethoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 123848111
2-methoxy-3-[4-[2-methoxy-4-[3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]phenoxy]-2,3,3-trimethylbutan-2-yl]oxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 91396909
(6aS)-2-methoxy-3-[6-[4-[2-[(3,4,5-trimethoxyphenyl)methylamino]benzoyl]piperazin-1-yl]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 46890225
(6aS)-3-(7-carbazol-9-ylheptoxy)-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 53468432
(6aS)-3-(9-carbazol-9-ylnonoxy)-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 53468434
5-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[(3-methoxyphenyl)methyl]pentanamide
CID 102104962
3-ethoxy-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 20826871
(6aS)-3-[8-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]triazol-1-yl]octoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 24895812
methyl 4-[4-[(2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylpyrrole-2-carboxylate
CID 68843365
1-[4-[3-[4-[2-[[(6aS)-2-(hydroxymethyl)-7,8,9,11-tetrahydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]ethoxy]-3-methoxyphenyl]prop-2-enoyl]piperazin-1-yl]-3-[4-[2-[[(6aS)-2-methoxy-7,8,9,11-tetrahydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]ethoxy]-3-(hydroxymethyl)phenyl]prop-2-en-1-one
CID 123364989

Frequently Asked Questions

What is the IUPAC name of (6aS)-2-methoxy-3-[6-[2-methoxy-4-[(E)-3-oxo-3-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-1-enyl]phenoxy]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The IUPAC name of (6aS)-2-methoxy-3-[6-[2-methoxy-4-[(E)-3-oxo-3-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-1-enyl]phenoxy]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 46199237) is (6aS)-2-methoxy-3-[6-[2-methoxy-4-[(E)-3-oxo-3-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-1-enyl]phenoxy]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.
What is the SMILES notation for (6aS)-2-methoxy-3-[6-[2-methoxy-4-[(E)-3-oxo-3-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-1-enyl]phenoxy]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The canonical SMILES for (6aS)-2-methoxy-3-[6-[2-methoxy-4-[(E)-3-oxo-3-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-1-enyl]phenoxy]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is COc1cc(/C=C/C(=O)N2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)CC2)ccc1OCCCCCCOc1cc2c(cc1OC)C(=O)N1CCC[C@H]1C=N2.
What is the InChIKey of (6aS)-2-methoxy-3-[6-[2-methoxy-4-[(E)-3-oxo-3-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-1-enyl]phenoxy]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The InChIKey is FQLMLNBRDCUYEA-CRWMHBFFSA-N. The full InChI is InChI=1S/C43H52N4O10/c1-51-35-23-29(13-15-40(48)45-17-19-46(20-18-45)42(49)30-24-38(53-3)41(55-5)39(25-30)54-4)12-14-34(35)56-21-8-6-7-9-22-57-37-27-33-32(26-36(37)52-2)43(50)47-16-10-11-31(47)28-44-33/h12-15,23-28,31H,6-11,16-22H2,1-5H3/b15-13+/t31-/m0/s1.
What are the key properties of (6aS)-2-methoxy-3-[6-[2-methoxy-4-[(E)-3-oxo-3-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-1-enyl]phenoxy]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
(6aS)-2-methoxy-3-[6-[2-methoxy-4-[(E)-3-oxo-3-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-1-enyl]phenoxy]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 784.91 g/mol, XLogP of 6.07, 17 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-2-methoxy-3-[6-[2-methoxy-4-[(E)-3-oxo-3-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-1-enyl]phenoxy]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 46199237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).