1-benzyl-6-chloro-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-3-nitroquinolin-2-one;6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[3-(dimethylamino)propyl]-3-nitroquinolin-2-one;6-chloro-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-3-nitroquinolin-2-one

C76H72Cl8N14O12 — CID 157377203

About 1-benzyl-6-chloro-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-3-nitroquinolin-2-one;6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[3-(dimethylamino)propyl]-3-nitroquinolin-2-one;6-chloro-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-3-nitroquinolin-2-one

1-benzyl-6-chloro-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-3-nitroquinolin-2-one;6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[3-(dimethylamino)propyl]-3-nitroquinolin-2-one;6-chloro-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-3-nitroquinolin-2-one (PubChem CID 157377203) has the molecular formula C76H72Cl8N14O12 and a molecular weight of 1657.12 g/mol. Its IUPAC name is 1-benzyl-6-chloro-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-3-nitroquinolin-2-one;6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[3-(dimethylamino)propyl]-3-nitroquinolin-2-one;6-chloro-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-3-nitroquinolin-2-one.

Molecular Properties

• Compound Name: 1-benzyl-6-chloro-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-3-nitroquinolin-2-one;6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[3-(dimethylamino)propyl]-3-nitroquinolin-2-one;6-chloro-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-3-nitroquinolin-2-one
• PubChem CID: 157377203
• Molecular Formula: C76H72Cl8N14O12
• Molecular Weight: 1657.12 g/mol
• Exact Mass: 1652.30
• IUPAC Name: 1-benzyl-6-chloro-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-3-nitroquinolin-2-one;6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[3-(dimethylamino)propyl]-3-nitroquinolin-2-one;6-chloro-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-3-nitroquinolin-2-one
• SMILES: CN(C)CCCn1c(=O)c([N+](=O)[O-])c(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)c2cc(Cl)ccc21.CN(C)CCn1c(=O)c([N+](=O)[O-])c(N2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)c2cc(Cl)ccc21.O=C(c1ccc(Cl)c(Cl)c1)N1CCN(c2c([N+](=O)[O-])c(=O)n(Cc3ccccc3)c3ccc(Cl)cc23)CC1
• InChI: InChI=1S/C27H21Cl3N4O4.C25H27Cl2N5O4.C24H24Cl3N5O4/c28-19-7-9-23-20(15-19)24(25(34(37)38)27(36)33(23)16-17-4-2-1-3-5-17)31-10-12-32(13-11-31)26(35)18-6-8-21(29)22(30)14-18;1-28(2)10-3-11-31-21-9-8-19(27)16-20(21)22(23(25(31)34)32(35)36)29-12-14-30(15-13-29)24(33)17-4-6-18(26)7-5-17;1-28(2)7-12-31-20-6-4-16(25)14-17(20)21(22(24(31)34)32(35)36)29-8-10-30(11-9-29)23(33)15-3-5-18(26)19(27)13-15/h1-9,14-15H,10-13,16H2;4-9,16H,3,10-15H2,1-2H3;3-6,13-14H,7-12H2,1-2H3
• InChIKey: BKLNEYZSSRIXGV-UHFFFAOYSA-N
• XLogP: 14.41
• TPSA: 272.55 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 18
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1657.12
LogP ≤ 5	14.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'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 1-benzyl-6-chloro-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-3-nitroquinolin-2-one;6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[3-(dimethylamino)propyl]-3-nitroquinolin-2-one;6-chloro-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-3-nitroquinolin-2-one?

The IUPAC name of 1-benzyl-6-chloro-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-3-nitroquinolin-2-one;6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[3-(dimethylamino)propyl]-3-nitroquinolin-2-one;6-chloro-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-3-nitroquinolin-2-one (CID 157377203) is 1-benzyl-6-chloro-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-3-nitroquinolin-2-one;6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[3-(dimethylamino)propyl]-3-nitroquinolin-2-one;6-chloro-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-3-nitroquinolin-2-one.

What is the SMILES notation for 1-benzyl-6-chloro-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-3-nitroquinolin-2-one;6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[3-(dimethylamino)propyl]-3-nitroquinolin-2-one;6-chloro-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-3-nitroquinolin-2-one?

The canonical SMILES for 1-benzyl-6-chloro-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-3-nitroquinolin-2-one;6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[3-(dimethylamino)propyl]-3-nitroquinolin-2-one;6-chloro-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-3-nitroquinolin-2-one is CN(C)CCCn1c(=O)c([N+](=O)[O-])c(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)c2cc(Cl)ccc21.CN(C)CCn1c(=O)c([N+](=O)[O-])c(N2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)c2cc(Cl)ccc21.O=C(c1ccc(Cl)c(Cl)c1)N1CCN(c2c([N+](=O)[O-])c(=O)n(Cc3ccccc3)c3ccc(Cl)cc23)CC1.

What is the InChIKey of 1-benzyl-6-chloro-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-3-nitroquinolin-2-one;6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[3-(dimethylamino)propyl]-3-nitroquinolin-2-one;6-chloro-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-3-nitroquinolin-2-one?

The InChIKey is BKLNEYZSSRIXGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21Cl3N4O4.C25H27Cl2N5O4.C24H24Cl3N5O4/c28-19-7-9-23-20(15-19)24(25(34(37)38)27(36)33(23)16-17-4-2-1-3-5-17)31-10-12-32(13-11-31)26(35)18-6-8-21(29)22(30)14-18;1-28(2)10-3-11-31-21-9-8-19(27)16-20(21)22(23(25(31)34)32(35)36)29-12-14-30(15-13-29)24(33)17-4-6-18(26)7-5-17;1-28(2)7-12-31-20-6-4-16(25)14-17(20)21(22(24(31)34)32(35)36)29-8-10-30(11-9-29)23(33)15-3-5-18(26)19(27)13-15/h1-9,14-15H,10-13,16H2;4-9,16H,3,10-15H2,1-2H3;3-6,13-14H,7-12H2,1-2H3.

What are the key properties of 1-benzyl-6-chloro-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-3-nitroquinolin-2-one;6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[3-(dimethylamino)propyl]-3-nitroquinolin-2-one;6-chloro-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-3-nitroquinolin-2-one?

1-benzyl-6-chloro-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-3-nitroquinolin-2-one;6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[3-(dimethylamino)propyl]-3-nitroquinolin-2-one;6-chloro-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-3-nitroquinolin-2-one has a molecular weight of 1657.12 g/mol, XLogP of 14.41, 18 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-6-chloro-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-3-nitroquinolin-2-one;6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[3-(dimethylamino)propyl]-3-nitroquinolin-2-one;6-chloro-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-3-nitroquinolin-2-one is sourced from PubChem (CID 157377203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).