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

C29H40N2O9 — CID 139573130

IUPACprop-2-enyl (6aS)-2-methoxy-3-(5-methoxy-4-oxopentoxy)-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate
SMILESC=CCOC(=O)N1c2cc(OCCCC(=O)COC)c(OC)cc2C(=O)N2CCCC[C@H]2C1OC1CCCCO1
InChIInChI=1S/C29H40N2O9/c1-4-14-39-29(34)31-23-18-25(37-16-9-10-20(32)19-35-2)24(36-3)17-21(23)27(33)30-13-7-5-11-22(30)28(31)40-26-12-6-8-15-38-26/h4,17-18,22,26,28H,1,5-16,19H2,2-3H3/t22-,26?,28?/m0/s1
InChIKeyVZNXNRIAAOHWFU-TTYFXYTGSA-N
MW560.64 g/mol
LogP4.08
Rot. Bonds12

About prop-2-enyl (6aS)-2-methoxy-3-(5-methoxy-4-oxopentoxy)-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)-2-methoxy-3-(5-methoxy-4-oxopentoxy)-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate (PubChem CID 139573130) has the molecular formula C29H40N2O9 and a molecular weight of 560.64 g/mol. Its IUPAC name is prop-2-enyl (6aS)-2-methoxy-3-(5-methoxy-4-oxopentoxy)-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (6aS)-2-methoxy-3-(5-methoxy-4-oxopentoxy)-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate
PubChem CID139573130
Molecular FormulaC29H40N2O9
Molecular Weight560.64 g/mol
Exact Mass560.27
IUPAC Nameprop-2-enyl (6aS)-2-methoxy-3-(5-methoxy-4-oxopentoxy)-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate
SMILESC=CCOC(=O)N1c2cc(OCCCC(=O)COC)c(OC)cc2C(=O)N2CCCC[C@H]2C1OC1CCCCO1
InChIInChI=1S/C29H40N2O9/c1-4-14-39-29(34)31-23-18-25(37-16-9-10-20(32)19-35-2)24(36-3)17-21(23)27(33)30-13-7-5-11-22(30)28(31)40-26-12-6-8-15-38-26/h4,17-18,22,26,28H,1,5-16,19H2,2-3H3/t22-,26?,28?/m0/s1
InChIKeyVZNXNRIAAOHWFU-TTYFXYTGSA-N
XLogP4.08
TPSA113.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.64
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl (6aS)-2-methoxy-3-[4-[(1-methylpyrrol-3-yl)amino]-4-oxobutoxy]-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 162489088
methyl 6-bromohexanoate;prop-2-enyl (6aS)-3-hydroxy-2-methoxy-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)-2-methoxy-3-(6-methoxy-6-oxohexoxy)-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 159401027
4-[6-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-12-oxo-5-prop-2-enoxycarbonyl-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]hexanoylamino]-1-methylpyrrole-2-carboxylic acid
CID 126640047
prop-2-enyl (6S,6aS)-3-[4-[[5-[3-[[4-[4-[[(6S,6aS)-2-methoxy-6-(oxan-2-yloxy)-11-oxo-5-prop-2-enoxycarbonyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]propylcarbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-2-methoxy-6-(oxan-2-yloxy)-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 58945294
2-[3-[[(6S,6aS)-2-methoxy-6-(oxan-2-yloxy)-12-oxo-5-prop-2-enoxycarbonyl-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]acetic acid
CID 139558678
4-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-11-oxo-5-pent-4-enoyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoic acid
CID 118055478
prop-2-enyl 2-methoxy-3-[4-[4-[[4-(5-methoxycarbonyl-1-methylpyrrol-3-yl)phenyl]carbamoyl]anilino]-4-oxobutoxy]-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 145264102
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 (6aS)-3-[6-[[5-[[4-[5-[(4-aminophenyl)carbamoyl]-1-methylpyrrol-3-yl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]amino]-6-oxohexoxy]-2-methoxy-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 126640044
4-[4-[[4-[4-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-12-oxo-5-prop-2-enoxycarbonyl-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-2-methylpyrrole-1-carboxylic acid
CID 166874592
(6aS)-3-(6-ethoxy-6-oxohexoxy)-2-methoxy-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylic acid
CID 135351207
2-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-11-oxo-5-pent-4-enoyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-methylacetamide
CID 118069028

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (6aS)-2-methoxy-3-(5-methoxy-4-oxopentoxy)-6-(oxan-2-yloxy)-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)-2-methoxy-3-(5-methoxy-4-oxopentoxy)-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate (CID 139573130) is prop-2-enyl (6aS)-2-methoxy-3-(5-methoxy-4-oxopentoxy)-6-(oxan-2-yloxy)-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)-2-methoxy-3-(5-methoxy-4-oxopentoxy)-6-(oxan-2-yloxy)-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)-2-methoxy-3-(5-methoxy-4-oxopentoxy)-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate is C=CCOC(=O)N1c2cc(OCCCC(=O)COC)c(OC)cc2C(=O)N2CCCC[C@H]2C1OC1CCCCO1.
What is the InChIKey of prop-2-enyl (6aS)-2-methoxy-3-(5-methoxy-4-oxopentoxy)-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate?
The InChIKey is VZNXNRIAAOHWFU-TTYFXYTGSA-N. The full InChI is InChI=1S/C29H40N2O9/c1-4-14-39-29(34)31-23-18-25(37-16-9-10-20(32)19-35-2)24(36-3)17-21(23)27(33)30-13-7-5-11-22(30)28(31)40-26-12-6-8-15-38-26/h4,17-18,22,26,28H,1,5-16,19H2,2-3H3/t22-,26?,28?/m0/s1.
What are the key properties of prop-2-enyl (6aS)-2-methoxy-3-(5-methoxy-4-oxopentoxy)-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)-2-methoxy-3-(5-methoxy-4-oxopentoxy)-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate has a molecular weight of 560.64 g/mol, XLogP of 4.08, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (6aS)-2-methoxy-3-(5-methoxy-4-oxopentoxy)-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 139573130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).