1-(2-cyclohexylethyl)-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;1-(cyclohexylmethyl)-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;1-[(4-methoxyphenyl)methyl]-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one

C77H82N12O13S3 — CID 160994041

IUPAC1-(2-cyclohexylethyl)-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;1-(cyclohexylmethyl)-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;1-[(4-methoxyphenyl)methyl]-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one
SMILESCOc1ccc(Cn2c(=O)c([N+](=O)[O-])c(N3CCN(C(=O)c4cccs4)CC3)c3ccccc32)cc1.O=C(c1cccs1)N1CCN(c2c([N+](=O)[O-])c(=O)n(CC3CCCCC3)c3ccccc23)CC1.O=C(c1cccs1)N1CCN(c2c([N+](=O)[O-])c(=O)n(CCC3CCCCC3)c3ccccc23)CC1
InChIInChI=1S/C26H24N4O5S.C26H30N4O4S.C25H28N4O4S/c1-35-19-10-8-18(9-11-19)17-29-21-6-3-2-5-20(21)23(24(26(29)32)30(33)34)27-12-14-28(15-13-27)25(31)22-7-4-16-36-22;31-25(22-11-6-18-35-22)28-16-14-27(15-17-28)23-20-9-4-5-10-21(20)29(26(32)24(23)30(33)34)13-12-19-7-2-1-3-8-19;30-24(21-11-6-16-34-21)27-14-12-26(13-15-27)22-19-9-4-5-10-20(19)28(25(31)23(22)29(32)33)17-18-7-2-1-3-8-18/h2-11,16H,12-15,17H2,1H3;4-6,9-11,18-19H,1-3,7-8,12-17H2;4-6,9-11,16,18H,1-3,7-8,12-15,17H2
InChIKeyTUZWJYZYNJOYCZ-UHFFFAOYSA-N
MW1479.77 g/mol
LogP13.41
Rot. Bonds17

About 1-(2-cyclohexylethyl)-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;1-(cyclohexylmethyl)-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;1-[(4-methoxyphenyl)methyl]-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one

1-(2-cyclohexylethyl)-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;1-(cyclohexylmethyl)-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;1-[(4-methoxyphenyl)methyl]-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one (PubChem CID 160994041) has the molecular formula C77H82N12O13S3 and a molecular weight of 1479.77 g/mol. Its IUPAC name is 1-(2-cyclohexylethyl)-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;1-(cyclohexylmethyl)-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;1-[(4-methoxyphenyl)methyl]-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one.

Molecular Properties

Compound Name1-(2-cyclohexylethyl)-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;1-(cyclohexylmethyl)-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;1-[(4-methoxyphenyl)methyl]-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one
PubChem CID160994041
Molecular FormulaC77H82N12O13S3
Molecular Weight1479.77 g/mol
Exact Mass1478.53
IUPAC Name1-(2-cyclohexylethyl)-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;1-(cyclohexylmethyl)-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;1-[(4-methoxyphenyl)methyl]-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one
SMILESCOc1ccc(Cn2c(=O)c([N+](=O)[O-])c(N3CCN(C(=O)c4cccs4)CC3)c3ccccc32)cc1.O=C(c1cccs1)N1CCN(c2c([N+](=O)[O-])c(=O)n(CC3CCCCC3)c3ccccc23)CC1.O=C(c1cccs1)N1CCN(c2c([N+](=O)[O-])c(=O)n(CCC3CCCCC3)c3ccccc23)CC1
InChIInChI=1S/C26H24N4O5S.C26H30N4O4S.C25H28N4O4S/c1-35-19-10-8-18(9-11-19)17-29-21-6-3-2-5-20(21)23(24(26(29)32)30(33)34)27-12-14-28(15-13-27)25(31)22-7-4-16-36-22;31-25(22-11-6-18-35-22)28-16-14-27(15-17-28)23-20-9-4-5-10-21(20)29(26(32)24(23)30(33)34)13-12-19-7-2-1-3-8-19;30-24(21-11-6-16-34-21)27-14-12-26(13-15-27)22-19-9-4-5-10-20(19)28(25(31)23(22)29(32)33)17-18-7-2-1-3-8-18/h2-11,16H,12-15,17H2,1H3;4-6,9-11,18-19H,1-3,7-8,12-17H2;4-6,9-11,16,18H,1-3,7-8,12-15,17H2
InChIKeyTUZWJYZYNJOYCZ-UHFFFAOYSA-N
XLogP13.41
TPSA275.30 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds17
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001479.77
LogP ≤ 513.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(2-cyclohexylethyl)-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;1-(cyclohexylmethyl)-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;1-[(4-methoxyphenyl)methyl]-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclohexylethyl)-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;1-(cyclohexylmethyl)-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;1-[(4-methoxyphenyl)methyl]-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one?
The IUPAC name of 1-(2-cyclohexylethyl)-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;1-(cyclohexylmethyl)-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;1-[(4-methoxyphenyl)methyl]-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one (CID 160994041) is 1-(2-cyclohexylethyl)-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;1-(cyclohexylmethyl)-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;1-[(4-methoxyphenyl)methyl]-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one.
What is the SMILES notation for 1-(2-cyclohexylethyl)-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;1-(cyclohexylmethyl)-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;1-[(4-methoxyphenyl)methyl]-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one?
The canonical SMILES for 1-(2-cyclohexylethyl)-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;1-(cyclohexylmethyl)-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;1-[(4-methoxyphenyl)methyl]-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one is COc1ccc(Cn2c(=O)c([N+](=O)[O-])c(N3CCN(C(=O)c4cccs4)CC3)c3ccccc32)cc1.O=C(c1cccs1)N1CCN(c2c([N+](=O)[O-])c(=O)n(CC3CCCCC3)c3ccccc23)CC1.O=C(c1cccs1)N1CCN(c2c([N+](=O)[O-])c(=O)n(CCC3CCCCC3)c3ccccc23)CC1.
What is the InChIKey of 1-(2-cyclohexylethyl)-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;1-(cyclohexylmethyl)-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;1-[(4-methoxyphenyl)methyl]-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one?
The InChIKey is TUZWJYZYNJOYCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O5S.C26H30N4O4S.C25H28N4O4S/c1-35-19-10-8-18(9-11-19)17-29-21-6-3-2-5-20(21)23(24(26(29)32)30(33)34)27-12-14-28(15-13-27)25(31)22-7-4-16-36-22;31-25(22-11-6-18-35-22)28-16-14-27(15-17-28)23-20-9-4-5-10-21(20)29(26(32)24(23)30(33)34)13-12-19-7-2-1-3-8-19;30-24(21-11-6-16-34-21)27-14-12-26(13-15-27)22-19-9-4-5-10-20(19)28(25(31)23(22)29(32)33)17-18-7-2-1-3-8-18/h2-11,16H,12-15,17H2,1H3;4-6,9-11,18-19H,1-3,7-8,12-17H2;4-6,9-11,16,18H,1-3,7-8,12-15,17H2.
What are the key properties of 1-(2-cyclohexylethyl)-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;1-(cyclohexylmethyl)-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;1-[(4-methoxyphenyl)methyl]-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one?
1-(2-cyclohexylethyl)-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;1-(cyclohexylmethyl)-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;1-[(4-methoxyphenyl)methyl]-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one has a molecular weight of 1479.77 g/mol, XLogP of 13.41, 17 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclohexylethyl)-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;1-(cyclohexylmethyl)-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;1-[(4-methoxyphenyl)methyl]-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one is sourced from PubChem (CID 160994041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).