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

C47H53N5O11 — CID 145264102

About 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

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 (PubChem CID 145264102) has the molecular formula C47H53N5O11 and a molecular weight of 863.97 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 145264102
• Molecular Formula: C47H53N5O11
• Molecular Weight: 863.97 g/mol
• Exact Mass: 863.37
• IUPAC Name: 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
• SMILES: C=CCOC(=O)N1c2cc(OCCCC(=O)Nc3ccc(C(=O)Nc4ccc(-c5cc(C(=O)OC)n(C)c5)cc4)cc3)c(OC)cc2C(=O)N2CCCCC2C1OC1CCCCO1
• InChI: InChI=1S/C47H53N5O11/c1-5-23-62-47(57)52-37-28-40(39(58-3)27-35(37)44(55)51-22-8-6-11-36(51)45(52)63-42-13-7-9-24-61-42)60-25-10-12-41(53)48-33-20-16-31(17-21-33)43(54)49-34-18-14-30(15-19-34)32-26-38(46(56)59-4)50(2)29-32/h5,14-21,26-29,36,42,45H,1,6-13,22-25H2,2-4H3,(H,48,53)(H,49,54)
• InChIKey: PSVYIBYMCAXUTN-UHFFFAOYSA-N
• XLogP: 7.54
• TPSA: 176.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	863.97
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C=CCOC(=O)N1c2cc(OCCCC(=O)Nc3ccc(C(=O)Nc4ccc(-c5cc(C(=O)OC)n(C)c5)cc4)cc3)c(OC)cc2C(=O)N2CCCCC2C1OC1CCCCO1.

What is the InChIKey of 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?

The InChIKey is PSVYIBYMCAXUTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H53N5O11/c1-5-23-62-47(57)52-37-28-40(39(58-3)27-35(37)44(55)51-22-8-6-11-36(51)45(52)63-42-13-7-9-24-61-42)60-25-10-12-41(53)48-33-20-16-31(17-21-33)43(54)49-34-18-14-30(15-19-34)32-26-38(46(56)59-4)50(2)29-32/h5,14-21,26-29,36,42,45H,1,6-13,22-25H2,2-4H3,(H,48,53)(H,49,54).

What are the key properties of 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?

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 has a molecular weight of 863.97 g/mol, XLogP of 7.54, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 145264102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).