carbon dioxide;(1-cyclopropyl-2-oxopropyl) (E)-2,2-dimethyl-4-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]but-3-enoate;1-cyclopropylpropan-1-ol;(E)-2,2-dimethyl-4-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]but-3-enoic acid;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate

C73H88N6O19 — CID 158719039

About carbon dioxide;(1-cyclopropyl-2-oxopropyl) (E)-2,2-dimethyl-4-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]but-3-enoate;1-cyclopropylpropan-1-ol;(E)-2,2-dimethyl-4-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]but-3-enoic acid;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate

carbon dioxide;(1-cyclopropyl-2-oxopropyl) (E)-2,2-dimethyl-4-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]but-3-enoate;1-cyclopropylpropan-1-ol;(E)-2,2-dimethyl-4-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]but-3-enoic acid;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate (PubChem CID 158719039) has the molecular formula C73H88N6O19 and a molecular weight of 1353.53 g/mol. Its IUPAC name is carbon dioxide;(1-cyclopropyl-2-oxopropyl) (E)-2,2-dimethyl-4-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]but-3-enoate;1-cyclopropylpropan-1-ol;(E)-2,2-dimethyl-4-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]but-3-enoic acid;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate.

Molecular Properties

• Compound Name: carbon dioxide;(1-cyclopropyl-2-oxopropyl) (E)-2,2-dimethyl-4-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]but-3-enoate;1-cyclopropylpropan-1-ol;(E)-2,2-dimethyl-4-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]but-3-enoic acid;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate
• PubChem CID: 158719039
• Molecular Formula: C73H88N6O19
• Molecular Weight: 1353.53 g/mol
• Exact Mass: 1352.61
• IUPAC Name: carbon dioxide;(1-cyclopropyl-2-oxopropyl) (E)-2,2-dimethyl-4-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]but-3-enoate;1-cyclopropylpropan-1-ol;(E)-2,2-dimethyl-4-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]but-3-enoic acid;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate
• SMILES: CC(=O)C(OC(=O)C(C)(C)/C=C/c1ccc2ccc([C@@H](C)NC(=O)OC(C)(C)C)nc2c1)C1CC1.CCC(O)C1CC1.C[C@@H](NC(=O)OC(C)(C)C)c1ccc2ccc(/C=C/C(C)(C)C(=O)O)cc2n1.Cc1cccc([N+](=O)[O-])c1C(=O)OC(=O)c1c(C)cccc1[N+](=O)[O-].O=C=O
• InChI: InChI=1S/C28H36N2O5.C22H28N2O4.C16H12N2O7.C6H12O.CO2/c1-17(29-26(33)35-27(3,4)5)22-13-12-20-9-8-19(16-23(20)30-22)14-15-28(6,7)25(32)34-24(18(2)31)21-10-11-21;1-14(23-20(27)28-21(2,3)4)17-10-9-16-8-7-15(13-18(16)24-17)11-12-22(5,6)19(25)26;1-9-5-3-7-11(17(21)22)13(9)15(19)25-16(20)14-10(2)6-4-8-12(14)18(23)24;1-2-6(7)5-3-4-5;2-1-3/h8-9,12-17,21,24H,10-11H2,1-7H3,(H,29,33);7-14H,1-6H3,(H,23,27)(H,25,26);3-8H,1-2H3;5-7H,2-4H2,1H3;/b15-14+;12-11+;;;/t17-,24?;14-;;;/m11.../s1
• InChIKey: IJRHQAZEFTZOIQ-SYNZBZAISA-N
• XLogP: 14.42
• TPSA: 367.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 19
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1353.53
LogP ≤ 5	14.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;(1-cyclopropyl-2-oxopropyl) (E)-2,2-dimethyl-4-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]but-3-enoate;1-cyclopropylpropan-1-ol;(E)-2,2-dimethyl-4-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]but-3-enoic acid;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate?

The IUPAC name of carbon dioxide;(1-cyclopropyl-2-oxopropyl) (E)-2,2-dimethyl-4-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]but-3-enoate;1-cyclopropylpropan-1-ol;(E)-2,2-dimethyl-4-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]but-3-enoic acid;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate (CID 158719039) is carbon dioxide;(1-cyclopropyl-2-oxopropyl) (E)-2,2-dimethyl-4-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]but-3-enoate;1-cyclopropylpropan-1-ol;(E)-2,2-dimethyl-4-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]but-3-enoic acid;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate.

What is the SMILES notation for carbon dioxide;(1-cyclopropyl-2-oxopropyl) (E)-2,2-dimethyl-4-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]but-3-enoate;1-cyclopropylpropan-1-ol;(E)-2,2-dimethyl-4-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]but-3-enoic acid;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate?

The canonical SMILES for carbon dioxide;(1-cyclopropyl-2-oxopropyl) (E)-2,2-dimethyl-4-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]but-3-enoate;1-cyclopropylpropan-1-ol;(E)-2,2-dimethyl-4-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]but-3-enoic acid;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate is CC(=O)C(OC(=O)C(C)(C)/C=C/c1ccc2ccc([C@@H](C)NC(=O)OC(C)(C)C)nc2c1)C1CC1.CCC(O)C1CC1.C[C@@H](NC(=O)OC(C)(C)C)c1ccc2ccc(/C=C/C(C)(C)C(=O)O)cc2n1.Cc1cccc([N+](=O)[O-])c1C(=O)OC(=O)c1c(C)cccc1[N+](=O)[O-].O=C=O.

What is the InChIKey of carbon dioxide;(1-cyclopropyl-2-oxopropyl) (E)-2,2-dimethyl-4-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]but-3-enoate;1-cyclopropylpropan-1-ol;(E)-2,2-dimethyl-4-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]but-3-enoic acid;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate?

The InChIKey is IJRHQAZEFTZOIQ-SYNZBZAISA-N. The full InChI is InChI=1S/C28H36N2O5.C22H28N2O4.C16H12N2O7.C6H12O.CO2/c1-17(29-26(33)35-27(3,4)5)22-13-12-20-9-8-19(16-23(20)30-22)14-15-28(6,7)25(32)34-24(18(2)31)21-10-11-21;1-14(23-20(27)28-21(2,3)4)17-10-9-16-8-7-15(13-18(16)24-17)11-12-22(5,6)19(25)26;1-9-5-3-7-11(17(21)22)13(9)15(19)25-16(20)14-10(2)6-4-8-12(14)18(23)24;1-2-6(7)5-3-4-5;2-1-3/h8-9,12-17,21,24H,10-11H2,1-7H3,(H,29,33);7-14H,1-6H3,(H,23,27)(H,25,26);3-8H,1-2H3;5-7H,2-4H2,1H3;/b15-14+;12-11+;;;/t17-,24?;14-;;;/m11.../s1.

What are the key properties of carbon dioxide;(1-cyclopropyl-2-oxopropyl) (E)-2,2-dimethyl-4-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]but-3-enoate;1-cyclopropylpropan-1-ol;(E)-2,2-dimethyl-4-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]but-3-enoic acid;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate?

carbon dioxide;(1-cyclopropyl-2-oxopropyl) (E)-2,2-dimethyl-4-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]but-3-enoate;1-cyclopropylpropan-1-ol;(E)-2,2-dimethyl-4-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]but-3-enoic acid;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate has a molecular weight of 1353.53 g/mol, XLogP of 14.42, 19 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for carbon dioxide;(1-cyclopropyl-2-oxopropyl) (E)-2,2-dimethyl-4-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]but-3-enoate;1-cyclopropylpropan-1-ol;(E)-2,2-dimethyl-4-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]but-3-enoic acid;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate is sourced from PubChem (CID 158719039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).