N-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]-2-[(1-methylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]acetamide

C29H37N7O5S — CID 90005494

IUPACN-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]-2-[(1-methylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]acetamide
SMILESCc1cc(N2CCN(C)CC2)nc2ccc(NC(=O)CN(C3CCN(C)CC3)S(=O)(=O)c3ccccc3[N+](=O)[O-])cc12
InChIInChI=1S/C29H37N7O5S/c1-21-18-28(34-16-14-33(3)15-17-34)31-25-9-8-22(19-24(21)25)30-29(37)20-35(23-10-12-32(2)13-11-23)42(40,41)27-7-5-4-6-26(27)36(38)39/h4-9,18-19,23H,10-17,20H2,1-3H3,(H,30,37)
InChIKeyQRRCANHHEMEUAG-UHFFFAOYSA-N
MW595.73 g/mol
LogP2.93
Rot. Bonds8

About N-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]-2-[(1-methylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]acetamide

N-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]-2-[(1-methylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]acetamide (PubChem CID 90005494) has the molecular formula C29H37N7O5S and a molecular weight of 595.73 g/mol. Its IUPAC name is N-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]-2-[(1-methylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]acetamide.

Molecular Properties

Compound NameN-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]-2-[(1-methylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]acetamide
PubChem CID90005494
Molecular FormulaC29H37N7O5S
Molecular Weight595.73 g/mol
Exact Mass595.26
IUPAC NameN-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]-2-[(1-methylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]acetamide
SMILESCc1cc(N2CCN(C)CC2)nc2ccc(NC(=O)CN(C3CCN(C)CC3)S(=O)(=O)c3ccccc3[N+](=O)[O-])cc12
InChIInChI=1S/C29H37N7O5S/c1-21-18-28(34-16-14-33(3)15-17-34)31-25-9-8-22(19-24(21)25)30-29(37)20-35(23-10-12-32(2)13-11-23)42(40,41)27-7-5-4-6-26(27)36(38)39/h4-9,18-19,23H,10-17,20H2,1-3H3,(H,30,37)
InChIKeyQRRCANHHEMEUAG-UHFFFAOYSA-N
XLogP2.93
TPSA132.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.73
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]-2-[(1-methylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]acetamide?
The IUPAC name of N-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]-2-[(1-methylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]acetamide (CID 90005494) is N-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]-2-[(1-methylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]acetamide.
What is the SMILES notation for N-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]-2-[(1-methylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]acetamide?
The canonical SMILES for N-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]-2-[(1-methylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]acetamide is Cc1cc(N2CCN(C)CC2)nc2ccc(NC(=O)CN(C3CCN(C)CC3)S(=O)(=O)c3ccccc3[N+](=O)[O-])cc12.
What is the InChIKey of N-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]-2-[(1-methylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]acetamide?
The InChIKey is QRRCANHHEMEUAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N7O5S/c1-21-18-28(34-16-14-33(3)15-17-34)31-25-9-8-22(19-24(21)25)30-29(37)20-35(23-10-12-32(2)13-11-23)42(40,41)27-7-5-4-6-26(27)36(38)39/h4-9,18-19,23H,10-17,20H2,1-3H3,(H,30,37).
What are the key properties of N-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]-2-[(1-methylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]acetamide?
N-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]-2-[(1-methylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]acetamide has a molecular weight of 595.73 g/mol, XLogP of 2.93, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]-2-[(1-methylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]acetamide is sourced from PubChem (CID 90005494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).