bis(carbon dioxide);prop-2-enyl (6aS)-3-(4-anilino-4-oxobutoxy)-2-methyl-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-methyl-3-[4-[4-[(2-methyl-1-benzothiophen-5-yl)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

C78H89N7O19S — CID 160524257

About bis(carbon dioxide);prop-2-enyl (6aS)-3-(4-anilino-4-oxobutoxy)-2-methyl-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-methyl-3-[4-[4-[(2-methyl-1-benzothiophen-5-yl)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

bis(carbon dioxide);prop-2-enyl (6aS)-3-(4-anilino-4-oxobutoxy)-2-methyl-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-methyl-3-[4-[4-[(2-methyl-1-benzothiophen-5-yl)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 160524257) has the molecular formula C78H89N7O19S and a molecular weight of 1460.67 g/mol. Its IUPAC name is bis(carbon dioxide);prop-2-enyl (6aS)-3-(4-anilino-4-oxobutoxy)-2-methyl-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-methyl-3-[4-[4-[(2-methyl-1-benzothiophen-5-yl)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: bis(carbon dioxide);prop-2-enyl (6aS)-3-(4-anilino-4-oxobutoxy)-2-methyl-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-methyl-3-[4-[4-[(2-methyl-1-benzothiophen-5-yl)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: 160524257
• Molecular Formula: C78H89N7O19S
• Molecular Weight: 1460.67 g/mol
• Exact Mass: 1459.59
• IUPAC Name: bis(carbon dioxide);prop-2-enyl (6aS)-3-(4-anilino-4-oxobutoxy)-2-methyl-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-methyl-3-[4-[4-[(2-methyl-1-benzothiophen-5-yl)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)Nc4ccc5sc(C)cc5c4)cc3)c(C)cc2C(=O)N2CCCC[C@H]2C1OC1CCCCO1.C=CCOC(=O)N1c2cc(OCCCC(=O)Nc3ccccc3)c(C)cc2C(=O)N2CCCC[C@H]2C1OC1CCCCO1.O=C=O.O=C=O
• InChI: InChI=1S/C43H48N4O8S.C33H41N3O7.2CO2/c1-4-20-54-43(51)47-35-26-36(27(2)23-33(35)41(50)46-19-7-5-10-34(46)42(47)55-39-12-6-8-21-53-39)52-22-9-11-38(48)44-31-15-13-29(14-16-31)40(49)45-32-17-18-37-30(25-32)24-28(3)56-37;1-3-18-42-33(39)36-27-22-28(40-20-11-15-29(37)34-24-12-5-4-6-13-24)23(2)21-25(27)31(38)35-17-9-7-14-26(35)32(36)43-30-16-8-10-19-41-30;2*2-1-3/h4,13-18,23-26,34,39,42H,1,5-12,19-22H2,2-3H3,(H,44,48)(H,45,49);3-6,12-13,21-22,26,30,32H,1,7-11,14-20H2,2H3,(H,34,37);;/t34-,39?,42?;26-,30?,32?;;/m00../s1
• InChIKey: QURKFOIDKHSGEJ-BGDDHHIKSA-N
• XLogP: 13.21
• TPSA: 310.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 22
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1460.67
LogP ≤ 5	13.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

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 bis(carbon dioxide);prop-2-enyl (6aS)-3-(4-anilino-4-oxobutoxy)-2-methyl-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-methyl-3-[4-[4-[(2-methyl-1-benzothiophen-5-yl)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 bis(carbon dioxide);prop-2-enyl (6aS)-3-(4-anilino-4-oxobutoxy)-2-methyl-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-methyl-3-[4-[4-[(2-methyl-1-benzothiophen-5-yl)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 160524257) is bis(carbon dioxide);prop-2-enyl (6aS)-3-(4-anilino-4-oxobutoxy)-2-methyl-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-methyl-3-[4-[4-[(2-methyl-1-benzothiophen-5-yl)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 bis(carbon dioxide);prop-2-enyl (6aS)-3-(4-anilino-4-oxobutoxy)-2-methyl-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-methyl-3-[4-[4-[(2-methyl-1-benzothiophen-5-yl)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 bis(carbon dioxide);prop-2-enyl (6aS)-3-(4-anilino-4-oxobutoxy)-2-methyl-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-methyl-3-[4-[4-[(2-methyl-1-benzothiophen-5-yl)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)Nc4ccc5sc(C)cc5c4)cc3)c(C)cc2C(=O)N2CCCC[C@H]2C1OC1CCCCO1.C=CCOC(=O)N1c2cc(OCCCC(=O)Nc3ccccc3)c(C)cc2C(=O)N2CCCC[C@H]2C1OC1CCCCO1.O=C=O.O=C=O.

What is the InChIKey of bis(carbon dioxide);prop-2-enyl (6aS)-3-(4-anilino-4-oxobutoxy)-2-methyl-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-methyl-3-[4-[4-[(2-methyl-1-benzothiophen-5-yl)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 QURKFOIDKHSGEJ-BGDDHHIKSA-N. The full InChI is InChI=1S/C43H48N4O8S.C33H41N3O7.2CO2/c1-4-20-54-43(51)47-35-26-36(27(2)23-33(35)41(50)46-19-7-5-10-34(46)42(47)55-39-12-6-8-21-53-39)52-22-9-11-38(48)44-31-15-13-29(14-16-31)40(49)45-32-17-18-37-30(25-32)24-28(3)56-37;1-3-18-42-33(39)36-27-22-28(40-20-11-15-29(37)34-24-12-5-4-6-13-24)23(2)21-25(27)31(38)35-17-9-7-14-26(35)32(36)43-30-16-8-10-19-41-30;2*2-1-3/h4,13-18,23-26,34,39,42H,1,5-12,19-22H2,2-3H3,(H,44,48)(H,45,49);3-6,12-13,21-22,26,30,32H,1,7-11,14-20H2,2H3,(H,34,37);;/t34-,39?,42?;26-,30?,32?;;/m00../s1.

What are the key properties of bis(carbon dioxide);prop-2-enyl (6aS)-3-(4-anilino-4-oxobutoxy)-2-methyl-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-methyl-3-[4-[4-[(2-methyl-1-benzothiophen-5-yl)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?

bis(carbon dioxide);prop-2-enyl (6aS)-3-(4-anilino-4-oxobutoxy)-2-methyl-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-methyl-3-[4-[4-[(2-methyl-1-benzothiophen-5-yl)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 1460.67 g/mol, XLogP of 13.21, 22 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for bis(carbon dioxide);prop-2-enyl (6aS)-3-(4-anilino-4-oxobutoxy)-2-methyl-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-methyl-3-[4-[4-[(2-methyl-1-benzothiophen-5-yl)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 160524257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).