5-chloro-6-[4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-phenoxyethyl)pyridine-3-carboxamide

C31H38ClN5O3 — CID 45484748

IUPAC5-chloro-6-[4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-phenoxyethyl)pyridine-3-carboxamide
SMILESCOc1ccc(CN2CCC(N3CCN(c4ncc(C(=O)NCCOc5ccccc5)cc4Cl)CC3)CC2)cc1
InChIInChI=1S/C31H38ClN5O3/c1-39-27-9-7-24(8-10-27)23-35-14-11-26(12-15-35)36-16-18-37(19-17-36)30-29(32)21-25(22-34-30)31(38)33-13-20-40-28-5-3-2-4-6-28/h2-10,21-22,26H,11-20,23H2,1H3,(H,33,38)
InChIKeyJSGXRSHSVKALPE-UHFFFAOYSA-N
MW564.13 g/mol
LogP4.34
Rot. Bonds10

About 5-chloro-6-[4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-phenoxyethyl)pyridine-3-carboxamide

5-chloro-6-[4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-phenoxyethyl)pyridine-3-carboxamide (PubChem CID 45484748) has the molecular formula C31H38ClN5O3 and a molecular weight of 564.13 g/mol. Its IUPAC name is 5-chloro-6-[4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-phenoxyethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name5-chloro-6-[4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-phenoxyethyl)pyridine-3-carboxamide
PubChem CID45484748
Molecular FormulaC31H38ClN5O3
Molecular Weight564.13 g/mol
Exact Mass563.27
IUPAC Name5-chloro-6-[4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-phenoxyethyl)pyridine-3-carboxamide
SMILESCOc1ccc(CN2CCC(N3CCN(c4ncc(C(=O)NCCOc5ccccc5)cc4Cl)CC3)CC2)cc1
InChIInChI=1S/C31H38ClN5O3/c1-39-27-9-7-24(8-10-27)23-35-14-11-26(12-15-35)36-16-18-37(19-17-36)30-29(32)21-25(22-34-30)31(38)33-13-20-40-28-5-3-2-4-6-28/h2-10,21-22,26H,11-20,23H2,1H3,(H,33,38)
InChIKeyJSGXRSHSVKALPE-UHFFFAOYSA-N
XLogP4.34
TPSA70.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.13
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-(4-Butoxy-3-chlorophenyl)-N-[[2-(4-morpholinyl)-3-pyridinyl]methyl]-3-pyridinecarboxamide
CID 46919335
5-Chloro-2-ethyl-9-methyl-13-(phenoxymethyl)-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
CID 470671
8-(3-Aminophenyloxy)methyl-2-chloro-5,11-dihydro-11-ethyl-5-methyl-6H-dipyrido[3,2-b:2',3'-e][1,4]diazepin-6-one
CID 470687
2-[3-[4-[2-(2,2-dimethylpropoxy)phenyl]piperazin-1-yl]propylamino]-N,N-dimethylpyridine-3-carboxamide
CID 10647341
2-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]propylamino]-N,N-dimethylpyridine-3-carboxamide
CID 10787790
2-anilino-N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]pyridine-3-carboxamide
CID 44586102
N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-2-(2-methoxyanilino)pyridine-3-carboxamide
CID 44586127
N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-(2-methoxyanilino)pyridine-3-carboxamide
CID 44586128
2-anilino-N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide
CID 44586150
2-(4-chloroanilino)-N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide
CID 44586154
2-(4-chloroanilino)-N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]pyridine-3-carboxamide
CID 44586155
2-(4-chloroanilino)-N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide
CID 44586157

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-phenoxyethyl)pyridine-3-carboxamide?
The IUPAC name of 5-chloro-6-[4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-phenoxyethyl)pyridine-3-carboxamide (CID 45484748) is 5-chloro-6-[4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-phenoxyethyl)pyridine-3-carboxamide.
What is the SMILES notation for 5-chloro-6-[4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-phenoxyethyl)pyridine-3-carboxamide?
The canonical SMILES for 5-chloro-6-[4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-phenoxyethyl)pyridine-3-carboxamide is COc1ccc(CN2CCC(N3CCN(c4ncc(C(=O)NCCOc5ccccc5)cc4Cl)CC3)CC2)cc1.
What is the InChIKey of 5-chloro-6-[4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-phenoxyethyl)pyridine-3-carboxamide?
The InChIKey is JSGXRSHSVKALPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38ClN5O3/c1-39-27-9-7-24(8-10-27)23-35-14-11-26(12-15-35)36-16-18-37(19-17-36)30-29(32)21-25(22-34-30)31(38)33-13-20-40-28-5-3-2-4-6-28/h2-10,21-22,26H,11-20,23H2,1H3,(H,33,38).
What are the key properties of 5-chloro-6-[4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-phenoxyethyl)pyridine-3-carboxamide?
5-chloro-6-[4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-phenoxyethyl)pyridine-3-carboxamide has a molecular weight of 564.13 g/mol, XLogP of 4.34, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-phenoxyethyl)pyridine-3-carboxamide is sourced from PubChem (CID 45484748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).