prop-2-enyl (6aS)-3,6-dihydroxy-2-methoxy-8-(4-methoxyphenyl)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate

C25H28N2O7 — CID 156673632

IUPACprop-2-enyl (6aS)-3,6-dihydroxy-2-methoxy-8-(4-methoxyphenyl)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate
SMILESC=CCOC(=O)N1c2cc(O)c(OC)cc2C(=O)N2CCC(c3ccc(OC)cc3)C[C@H]2C1O
InChIInChI=1S/C25H28N2O7/c1-4-11-34-25(31)27-19-14-21(28)22(33-3)13-18(19)23(29)26-10-9-16(12-20(26)24(27)30)15-5-7-17(32-2)8-6-15/h4-8,13-14,16,20,24,28,30H,1,9-12H2,2-3H3/t16?,20-,24?/m0/s1
InChIKeyFUWGJRCWIHCKFZ-XUGLNINTSA-N
MW468.51 g/mol
LogP3.26
Rot. Bonds5

About prop-2-enyl (6aS)-3,6-dihydroxy-2-methoxy-8-(4-methoxyphenyl)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate

prop-2-enyl (6aS)-3,6-dihydroxy-2-methoxy-8-(4-methoxyphenyl)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate (PubChem CID 156673632) has the molecular formula C25H28N2O7 and a molecular weight of 468.51 g/mol. Its IUPAC name is prop-2-enyl (6aS)-3,6-dihydroxy-2-methoxy-8-(4-methoxyphenyl)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (6aS)-3,6-dihydroxy-2-methoxy-8-(4-methoxyphenyl)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate
PubChem CID156673632
Molecular FormulaC25H28N2O7
Molecular Weight468.51 g/mol
Exact Mass468.19
IUPAC Nameprop-2-enyl (6aS)-3,6-dihydroxy-2-methoxy-8-(4-methoxyphenyl)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate
SMILESC=CCOC(=O)N1c2cc(O)c(OC)cc2C(=O)N2CCC(c3ccc(OC)cc3)C[C@H]2C1O
InChIInChI=1S/C25H28N2O7/c1-4-11-34-25(31)27-19-14-21(28)22(33-3)13-18(19)23(29)26-10-9-16(12-20(26)24(27)30)15-5-7-17(32-2)8-6-15/h4-8,13-14,16,20,24,28,30H,1,9-12H2,2-3H3/t16?,20-,24?/m0/s1
InChIKeyFUWGJRCWIHCKFZ-XUGLNINTSA-N
XLogP3.26
TPSA108.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl 6-hydroxy-2,3-dimethoxy-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 143013834
prop-2-enyl (12S,12aS)-12-hydroxy-8-methoxy-9-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate
CID 160500069
prop-2-enyl (6S,6aS)-3-butoxy-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 89334051
prop-2-enyl (6S,6aS)-3-hydroxy-2-methoxy-6,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 148835832
prop-2-enyl (6aS)-3,6-dihydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-6-hydroxy-2-methoxy-3-[[3-(2-methoxy-2-oxoethyl)phenyl]methoxy]-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate
CID 160881399
prop-2-enyl 3-(6-ethoxy-6-oxohexoxy)-6-hydroxy-2-methoxy-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 126640086
prop-2-enyl (6aS)-3-[5-[[(6aS)-6-hydroxy-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate
CID 154625340
prop-2-enyl (6aS)-6-hydroxy-2,3-dimethyl-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate
CID 163667295
prop-2-enyl (6aS)-3-hydroxy-2-methoxy-8-methyl-6-(oxan-2-yloxy)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 138633162
prop-2-enyl (6aS)-6-hydroxy-2-methoxy-11-oxo-3-[6-oxo-6-(2,2,2-trichloroethoxy)hexoxy]-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 11103931
prop-2-enyl (6aS)-2,3-dimethyl-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-6-hydroxy-2,3-dimethyl-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 161236016
prop-2-enyl 6-hydroxy-3-[[3-[2-(5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl)-2-oxoethyl]phenyl]methoxy]-2-methoxy-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 145400034

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (6aS)-3,6-dihydroxy-2-methoxy-8-(4-methoxyphenyl)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate?
The IUPAC name of prop-2-enyl (6aS)-3,6-dihydroxy-2-methoxy-8-(4-methoxyphenyl)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate (CID 156673632) is prop-2-enyl (6aS)-3,6-dihydroxy-2-methoxy-8-(4-methoxyphenyl)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate.
What is the SMILES notation for prop-2-enyl (6aS)-3,6-dihydroxy-2-methoxy-8-(4-methoxyphenyl)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate?
The canonical SMILES for prop-2-enyl (6aS)-3,6-dihydroxy-2-methoxy-8-(4-methoxyphenyl)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate is C=CCOC(=O)N1c2cc(O)c(OC)cc2C(=O)N2CCC(c3ccc(OC)cc3)C[C@H]2C1O.
What is the InChIKey of prop-2-enyl (6aS)-3,6-dihydroxy-2-methoxy-8-(4-methoxyphenyl)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate?
The InChIKey is FUWGJRCWIHCKFZ-XUGLNINTSA-N. The full InChI is InChI=1S/C25H28N2O7/c1-4-11-34-25(31)27-19-14-21(28)22(33-3)13-18(19)23(29)26-10-9-16(12-20(26)24(27)30)15-5-7-17(32-2)8-6-15/h4-8,13-14,16,20,24,28,30H,1,9-12H2,2-3H3/t16?,20-,24?/m0/s1.
What are the key properties of prop-2-enyl (6aS)-3,6-dihydroxy-2-methoxy-8-(4-methoxyphenyl)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate?
prop-2-enyl (6aS)-3,6-dihydroxy-2-methoxy-8-(4-methoxyphenyl)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate has a molecular weight of 468.51 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (6aS)-3,6-dihydroxy-2-methoxy-8-(4-methoxyphenyl)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 156673632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).