2-(4-benzylpiperazin-1-yl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-2-(4-methoxyphenyl)acetamide

C37H45N5O4 — CID 44535502

IUPAC2-(4-benzylpiperazin-1-yl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-2-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(C(C(=O)NC2CCN(C[C@H](O)c3ccnc4ccc(OC)cc34)CC2)N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C37H45N5O4/c1-45-30-10-8-28(9-11-30)36(42-22-20-41(21-23-42)25-27-6-4-3-5-7-27)37(44)39-29-15-18-40(19-16-29)26-35(43)32-14-17-38-34-13-12-31(46-2)24-33(32)34/h3-14,17,24,29,35-36,43H,15-16,18-23,25-26H2,1-2H3,(H,39,44)/t35-,36?/m0/s1
InChIKeyKKPPZWWZYZHQFQ-TYIYNAFKSA-N
MW623.80 g/mol
LogP4.43
Rot. Bonds11

About 2-(4-benzylpiperazin-1-yl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-2-(4-methoxyphenyl)acetamide

2-(4-benzylpiperazin-1-yl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-2-(4-methoxyphenyl)acetamide (PubChem CID 44535502) has the molecular formula C37H45N5O4 and a molecular weight of 623.80 g/mol. Its IUPAC name is 2-(4-benzylpiperazin-1-yl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-2-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-(4-benzylpiperazin-1-yl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-2-(4-methoxyphenyl)acetamide
PubChem CID44535502
Molecular FormulaC37H45N5O4
Molecular Weight623.80 g/mol
Exact Mass623.35
IUPAC Name2-(4-benzylpiperazin-1-yl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-2-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(C(C(=O)NC2CCN(C[C@H](O)c3ccnc4ccc(OC)cc34)CC2)N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C37H45N5O4/c1-45-30-10-8-28(9-11-30)36(42-22-20-41(21-23-42)25-27-6-4-3-5-7-27)37(44)39-29-15-18-40(19-16-29)26-35(43)32-14-17-38-34-13-12-31(46-2)24-33(32)34/h3-14,17,24,29,35-36,43H,15-16,18-23,25-26H2,1-2H3,(H,39,44)/t35-,36?/m0/s1
InChIKeyKKPPZWWZYZHQFQ-TYIYNAFKSA-N
XLogP4.43
TPSA90.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.80
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-(4-benzylpiperazin-1-yl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-2-(4-methoxyphenyl)acetamide with MolForge

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Related Compounds

2-(1-benzofuran-2-yl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetamide
CID 44535506
1-[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]-3-phenylpropan-2-ol
CID 44535107
(E)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-3-phenyl-2-(4-phenylphenyl)prop-2-enamide
CID 44535664
(1R)-2-[4-(1H-benzimidazol-2-ylmethylamino)piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol;oxalic acid
CID 44534836
(1R)-2-[4-[[1-(1,3-dioxol-4-yl)-2-phenylethyl]amino]piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol
CID 69373184
1-(6-methoxyquinolin-4-yl)-2-[4-(3-phenoxypropyl)piperazin-1-yl]ethanol
CID 22386516
4,6-difluoro-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-1H-indole-2-carboxamide
CID 44535229
(E)-1-[4-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperazin-1-yl]-4-phenylbut-3-en-1-one
CID 10113607
(1R)-2-[4-[(3-fluoro-1H-indol-2-yl)methylamino]piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol;oxalic acid
CID 44535578
6-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-3H-quinazolin-4-one;oxalic acid
CID 135929376
7-bromo-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-3-oxo-4H-pyrido[3,2-b][1,4]thiazine-6-carboxamide
CID 10188205
(1R)-2-(4-hexylpiperazin-1-yl)-1-(6-methoxyquinolin-4-yl)ethanol
CID 20805672

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperazin-1-yl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-2-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-(4-benzylpiperazin-1-yl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-2-(4-methoxyphenyl)acetamide (CID 44535502) is 2-(4-benzylpiperazin-1-yl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-2-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-(4-benzylpiperazin-1-yl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-2-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-(4-benzylpiperazin-1-yl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-2-(4-methoxyphenyl)acetamide is COc1ccc(C(C(=O)NC2CCN(C[C@H](O)c3ccnc4ccc(OC)cc34)CC2)N2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of 2-(4-benzylpiperazin-1-yl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-2-(4-methoxyphenyl)acetamide?
The InChIKey is KKPPZWWZYZHQFQ-TYIYNAFKSA-N. The full InChI is InChI=1S/C37H45N5O4/c1-45-30-10-8-28(9-11-30)36(42-22-20-41(21-23-42)25-27-6-4-3-5-7-27)37(44)39-29-15-18-40(19-16-29)26-35(43)32-14-17-38-34-13-12-31(46-2)24-33(32)34/h3-14,17,24,29,35-36,43H,15-16,18-23,25-26H2,1-2H3,(H,39,44)/t35-,36?/m0/s1.
What are the key properties of 2-(4-benzylpiperazin-1-yl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-2-(4-methoxyphenyl)acetamide?
2-(4-benzylpiperazin-1-yl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-2-(4-methoxyphenyl)acetamide has a molecular weight of 623.80 g/mol, XLogP of 4.43, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperazin-1-yl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-2-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 44535502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).