N'-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]-N-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]butanediamide

C33H44N6O2 — CID 46503375

IUPACN'-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]-N-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]butanediamide
SMILESCc1cccc(CN2CCC(CNC(=O)CCC(=O)Nc3ccc4nc(N5CCN(C)CC5)cc(C)c4c3)CC2)c1
InChIInChI=1S/C33H44N6O2/c1-24-5-4-6-27(19-24)23-38-13-11-26(12-14-38)22-34-32(40)9-10-33(41)35-28-7-8-30-29(21-28)25(2)20-31(36-30)39-17-15-37(3)16-18-39/h4-8,19-21,26H,9-18,22-23H2,1-3H3,(H,34,40)(H,35,41)
InChIKeyQCJOOLRZXHEHKH-UHFFFAOYSA-N
MW556.76 g/mol
LogP4.35
Rot. Bonds9

About N'-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]-N-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]butanediamide

N'-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]-N-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]butanediamide (PubChem CID 46503375) has the molecular formula C33H44N6O2 and a molecular weight of 556.76 g/mol. Its IUPAC name is N'-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]-N-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]butanediamide.

Molecular Properties

Compound NameN'-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]-N-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]butanediamide
PubChem CID46503375
Molecular FormulaC33H44N6O2
Molecular Weight556.76 g/mol
Exact Mass556.35
IUPAC NameN'-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]-N-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]butanediamide
SMILESCc1cccc(CN2CCC(CNC(=O)CCC(=O)Nc3ccc4nc(N5CCN(C)CC5)cc(C)c4c3)CC2)c1
InChIInChI=1S/C33H44N6O2/c1-24-5-4-6-27(19-24)23-38-13-11-26(12-14-38)22-34-32(40)9-10-33(41)35-28-7-8-30-29(21-28)25(2)20-31(36-30)39-17-15-37(3)16-18-39/h4-8,19-21,26H,9-18,22-23H2,1-3H3,(H,34,40)(H,35,41)
InChIKeyQCJOOLRZXHEHKH-UHFFFAOYSA-N
XLogP4.35
TPSA80.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.76
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-3-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]thiourea
CID 46247988
N'-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]-N-(oxolan-2-ylmethyl)butanediamide
CID 22427010
N-(4-ethoxyphenyl)-N'-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]butanediamide
CID 22427017
N-(3-ethoxypropyl)-N'-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]butanediamide
CID 22427036
1-(1-benzylpiperidin-4-yl)-3-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]thiourea
CID 45489314
4-(4-benzylpiperazin-1-yl)-N-(4-methyl-2-morpholin-4-ylquinolin-6-yl)-4-oxobutanamide
CID 15997126
6-bromo-N-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]hexanamide
CID 90005472
2-[(1-benzylpiperidin-4-yl)amino]-N-(4-methyl-2-piperazin-1-ylquinolin-6-yl)acetamide
CID 73389427
N-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]-4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butanamide
CID 46246198
N-[3-[(1-benzylpiperidin-4-yl)amino]-3-oxopropyl]-4-methyl-2-(4-methylpiperazin-1-yl)quinoline-6-carboxamide
CID 73388851
N-[4-methyl-2-(4-methylpiperidin-1-yl)quinolin-6-yl]-4-oxo-4-[4-(trideuteriomethyl)piperazin-1-yl]butanamide
CID 169443729
N-(4-fluorophenyl)-N'-[4-methyl-2-(4-methylpiperidin-1-yl)quinolin-6-yl]butanediamide
CID 15995206

Frequently Asked Questions

What is the IUPAC name of N'-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]-N-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]butanediamide?
The IUPAC name of N'-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]-N-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]butanediamide (CID 46503375) is N'-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]-N-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]butanediamide.
What is the SMILES notation for N'-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]-N-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]butanediamide?
The canonical SMILES for N'-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]-N-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]butanediamide is Cc1cccc(CN2CCC(CNC(=O)CCC(=O)Nc3ccc4nc(N5CCN(C)CC5)cc(C)c4c3)CC2)c1.
What is the InChIKey of N'-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]-N-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]butanediamide?
The InChIKey is QCJOOLRZXHEHKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N6O2/c1-24-5-4-6-27(19-24)23-38-13-11-26(12-14-38)22-34-32(40)9-10-33(41)35-28-7-8-30-29(21-28)25(2)20-31(36-30)39-17-15-37(3)16-18-39/h4-8,19-21,26H,9-18,22-23H2,1-3H3,(H,34,40)(H,35,41).
What are the key properties of N'-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]-N-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]butanediamide?
N'-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]-N-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]butanediamide has a molecular weight of 556.76 g/mol, XLogP of 4.35, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]-N-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]butanediamide is sourced from PubChem (CID 46503375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).