prop-2-enyl (6aS)-8-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-6-hydroxy-2-methoxy-12-oxo-3-phenylmethoxy-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate

C31H32N4O8 — CID 171406271

IUPACprop-2-enyl (6aS)-8-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-6-hydroxy-2-methoxy-12-oxo-3-phenylmethoxy-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate
SMILESC=CCOC(=O)N1c2cc(OCc3ccccc3)c(OC)cc2C(=O)N2CC=C(c3cn(C)c(=O)n(C)c3=O)C[C@H]2C1O
InChIInChI=1S/C31H32N4O8/c1-5-13-42-31(40)35-23-16-26(43-18-19-9-7-6-8-10-19)25(41-4)15-21(23)28(37)34-12-11-20(14-24(34)29(35)38)22-17-32(2)30(39)33(3)27(22)36/h5-11,15-17,24,29,38H,1,12-14,18H2,2-4H3/t24-,29?/m0/s1
InChIKeyLFTXVQIYFQDDBO-CTLOQAHHSA-N
MW588.62 g/mol
LogP2.43
Rot. Bonds7

About prop-2-enyl (6aS)-8-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-6-hydroxy-2-methoxy-12-oxo-3-phenylmethoxy-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate

prop-2-enyl (6aS)-8-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-6-hydroxy-2-methoxy-12-oxo-3-phenylmethoxy-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate (PubChem CID 171406271) has the molecular formula C31H32N4O8 and a molecular weight of 588.62 g/mol. Its IUPAC name is prop-2-enyl (6aS)-8-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-6-hydroxy-2-methoxy-12-oxo-3-phenylmethoxy-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (6aS)-8-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-6-hydroxy-2-methoxy-12-oxo-3-phenylmethoxy-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate
PubChem CID171406271
Molecular FormulaC31H32N4O8
Molecular Weight588.62 g/mol
Exact Mass588.22
IUPAC Nameprop-2-enyl (6aS)-8-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-6-hydroxy-2-methoxy-12-oxo-3-phenylmethoxy-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate
SMILESC=CCOC(=O)N1c2cc(OCc3ccccc3)c(OC)cc2C(=O)N2CC=C(c3cn(C)c(=O)n(C)c3=O)C[C@H]2C1O
InChIInChI=1S/C31H32N4O8/c1-5-13-42-31(40)35-23-16-26(43-18-19-9-7-6-8-10-19)25(41-4)15-21(23)28(37)34-12-11-20(14-24(34)29(35)38)22-17-32(2)30(39)33(3)27(22)36/h5-11,15-17,24,29,38H,1,12-14,18H2,2-4H3/t24-,29?/m0/s1
InChIKeyLFTXVQIYFQDDBO-CTLOQAHHSA-N
XLogP2.43
TPSA132.54 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.62
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (6aS)-8-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-6-hydroxy-2-methoxy-12-oxo-3-phenylmethoxy-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate?
The IUPAC name of prop-2-enyl (6aS)-8-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-6-hydroxy-2-methoxy-12-oxo-3-phenylmethoxy-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate (CID 171406271) is prop-2-enyl (6aS)-8-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-6-hydroxy-2-methoxy-12-oxo-3-phenylmethoxy-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate.
What is the SMILES notation for prop-2-enyl (6aS)-8-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-6-hydroxy-2-methoxy-12-oxo-3-phenylmethoxy-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate?
The canonical SMILES for prop-2-enyl (6aS)-8-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-6-hydroxy-2-methoxy-12-oxo-3-phenylmethoxy-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate is C=CCOC(=O)N1c2cc(OCc3ccccc3)c(OC)cc2C(=O)N2CC=C(c3cn(C)c(=O)n(C)c3=O)C[C@H]2C1O.
What is the InChIKey of prop-2-enyl (6aS)-8-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-6-hydroxy-2-methoxy-12-oxo-3-phenylmethoxy-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate?
The InChIKey is LFTXVQIYFQDDBO-CTLOQAHHSA-N. The full InChI is InChI=1S/C31H32N4O8/c1-5-13-42-31(40)35-23-16-26(43-18-19-9-7-6-8-10-19)25(41-4)15-21(23)28(37)34-12-11-20(14-24(34)29(35)38)22-17-32(2)30(39)33(3)27(22)36/h5-11,15-17,24,29,38H,1,12-14,18H2,2-4H3/t24-,29?/m0/s1.
What are the key properties of prop-2-enyl (6aS)-8-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-6-hydroxy-2-methoxy-12-oxo-3-phenylmethoxy-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate?
prop-2-enyl (6aS)-8-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-6-hydroxy-2-methoxy-12-oxo-3-phenylmethoxy-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate has a molecular weight of 588.62 g/mol, XLogP of 2.43, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (6aS)-8-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-6-hydroxy-2-methoxy-12-oxo-3-phenylmethoxy-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 171406271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).