N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-4-[[2-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]benzamide

C37H45N5O3 — CID 44535514

IUPACN-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-4-[[2-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]benzamide
SMILESCOc1ccc2nccc([C@@H](O)CN3CCC(NC(=O)c4ccc(CN5CCN(c6cccc(C)c6)CC5C)cc4)CC3)c2c1
InChIInChI=1S/C37H45N5O3/c1-26-5-4-6-31(21-26)42-20-19-41(27(2)23-42)24-28-7-9-29(10-8-28)37(44)39-30-14-17-40(18-15-30)25-36(43)33-13-16-38-35-12-11-32(45-3)22-34(33)35/h4-13,16,21-22,27,30,36,43H,14-15,17-20,23-25H2,1-3H3,(H,39,44)/t27?,36-/m0/s1
InChIKeyBHJFUMAOFFPDFT-OQEBKJQMSA-N
MW607.80 g/mol
LogP5.19
Rot. Bonds9

About N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-4-[[2-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]benzamide

N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-4-[[2-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]benzamide (PubChem CID 44535514) has the molecular formula C37H45N5O3 and a molecular weight of 607.80 g/mol. Its IUPAC name is N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-4-[[2-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-4-[[2-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]benzamide
PubChem CID44535514
Molecular FormulaC37H45N5O3
Molecular Weight607.80 g/mol
Exact Mass607.35
IUPAC NameN-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-4-[[2-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]benzamide
SMILESCOc1ccc2nccc([C@@H](O)CN3CCC(NC(=O)c4ccc(CN5CCN(c6cccc(C)c6)CC5C)cc4)CC3)c2c1
InChIInChI=1S/C37H45N5O3/c1-26-5-4-6-31(21-26)42-20-19-41(27(2)23-42)24-28-7-9-29(10-8-28)37(44)39-30-14-17-40(18-15-30)25-36(43)33-13-16-38-35-12-11-32(45-3)22-34(33)35/h4-13,16,21-22,27,30,36,43H,14-15,17-20,23-25H2,1-3H3,(H,39,44)/t27?,36-/m0/s1
InChIKeyBHJFUMAOFFPDFT-OQEBKJQMSA-N
XLogP5.19
TPSA81.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.80
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-4-[[2-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]benzamide with MolForge

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

Launch Full Analysis

Related Compounds

Hydroxyethylamine-based inhibitor 16d
CID 6539270
N-[3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]quinoline-3-carboxamide
CID 122183778
N-((8-Hydroxyquinolin-7-yl)(3-methoxyphenyl)methyl)benzamide
CID 3132203
Phenobarbital mixture with quinidine
CID 64644
Quinine salicylate
CID 71794
Cinchonan-9-ol, 6'-methoxy-, conjugate diacid, (8alpha,9R)-
CID 6999115
Quinidine barbiturate
CID 53461739
6'-Methoxycinchonan-9-yl 4-tert-butylbenzoate
CID 11839367
N-(trans-4-(2-(8-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)ethyl)cyclohexyl)quinoline-4-carboxamide
CID 44406616
N-(trans-4-(2-(8-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)ethyl)cyclohexyl)quinoline-2-carboxamide
CID 44406619
N-(trans-4-(2-(8-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)ethyl)cyclohexyl)quinoline-3-carboxamide
CID 44406640
N-(trans-4-(2-(8-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)ethyl)cyclohexyl)isoquinoline-3-carboxamide
CID 44406647

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-4-[[2-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]benzamide?
The IUPAC name of N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-4-[[2-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]benzamide (CID 44535514) is N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-4-[[2-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]benzamide.
What is the SMILES notation for N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-4-[[2-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]benzamide?
The canonical SMILES for N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-4-[[2-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]benzamide is COc1ccc2nccc([C@@H](O)CN3CCC(NC(=O)c4ccc(CN5CCN(c6cccc(C)c6)CC5C)cc4)CC3)c2c1.
What is the InChIKey of N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-4-[[2-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]benzamide?
The InChIKey is BHJFUMAOFFPDFT-OQEBKJQMSA-N. The full InChI is InChI=1S/C37H45N5O3/c1-26-5-4-6-31(21-26)42-20-19-41(27(2)23-42)24-28-7-9-29(10-8-28)37(44)39-30-14-17-40(18-15-30)25-36(43)33-13-16-38-35-12-11-32(45-3)22-34(33)35/h4-13,16,21-22,27,30,36,43H,14-15,17-20,23-25H2,1-3H3,(H,39,44)/t27?,36-/m0/s1.
What are the key properties of N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-4-[[2-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]benzamide?
N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-4-[[2-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]benzamide has a molecular weight of 607.80 g/mol, XLogP of 5.19, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-4-[[2-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]benzamide is sourced from PubChem (CID 44535514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).