N-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-2-(4-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide

C27H33N3O3 — CID 92686688

IUPACN-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-2-(4-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide
SMILESCC[C@H]1CCCCN1CCCNC(=O)c1cn(-c2ccc(OC)cc2)c(=O)c2ccccc12
InChIInChI=1S/C27H33N3O3/c1-3-20-9-6-7-17-29(20)18-8-16-28-26(31)25-19-30(21-12-14-22(33-2)15-13-21)27(32)24-11-5-4-10-23(24)25/h4-5,10-15,19-20H,3,6-9,16-18H2,1-2H3,(H,28,31)/t20-/m0/s1
InChIKeyWXPHNGKOXRETEO-FQEVSTJZSA-N
MW447.58 g/mol
LogP4.38
Rot. Bonds8

About N-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-2-(4-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide

N-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-2-(4-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide (PubChem CID 92686688) has the molecular formula C27H33N3O3 and a molecular weight of 447.58 g/mol. Its IUPAC name is N-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-2-(4-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-2-(4-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide
PubChem CID92686688
Molecular FormulaC27H33N3O3
Molecular Weight447.58 g/mol
Exact Mass447.25
IUPAC NameN-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-2-(4-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide
SMILESCC[C@H]1CCCCN1CCCNC(=O)c1cn(-c2ccc(OC)cc2)c(=O)c2ccccc12
InChIInChI=1S/C27H33N3O3/c1-3-20-9-6-7-17-29(20)18-8-16-28-26(31)25-19-30(21-12-14-22(33-2)15-13-21)27(32)24-11-5-4-10-23(24)25/h4-5,10-15,19-20H,3,6-9,16-18H2,1-2H3,(H,28,31)/t20-/m0/s1
InChIKeyWXPHNGKOXRETEO-FQEVSTJZSA-N
XLogP4.38
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(2-ethylpiperidin-1-yl)propyl]-3-(4-methoxyphenyl)-5-methyl-4-oxopyridazino[4,5-b]indole-1-carboxamide
CID 20856016
3-(3,5-dimethoxyphenyl)-N-[3-(2-ethylpiperidin-1-yl)propyl]-4-oxophthalazine-1-carboxamide
CID 20970836
N-butan-2-yl-2-(4-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide
CID 4653931
N-[3-(2-ethylpiperidin-1-yl)propyl]-3-(2-methoxyphenyl)-4-oxophthalazine-1-carboxamide
CID 20970821
5-chloro-N-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-2-methoxybenzamide
CID 100529518
N-[3-(2-ethylpiperidin-1-yl)propyl]-2-(2-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 43901171
N-[3-(2-ethylpiperidin-1-yl)propyl]indolizine-2-carboxamide
CID 46388323
N-[3-(2-ethylpiperidin-1-yl)propyl]-4-methylfuro[3,2-c]quinoline-2-carboxamide
CID 20868563
N-[3-[(2S)-2-(hydroxymethyl)piperidin-1-yl]propyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 97126657
N-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]-2-(4-phenylphenyl)acetamide
CID 100516526
N-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]-2-[3-(4-methoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]acetamide
CID 92715204
N-[3-(2-ethylpiperidin-1-yl)propyl]-3,4-dimethylbenzamide
CID 133167577

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-2-(4-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide?
The IUPAC name of N-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-2-(4-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide (CID 92686688) is N-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-2-(4-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide.
What is the SMILES notation for N-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-2-(4-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide?
The canonical SMILES for N-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-2-(4-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide is CC[C@H]1CCCCN1CCCNC(=O)c1cn(-c2ccc(OC)cc2)c(=O)c2ccccc12.
What is the InChIKey of N-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-2-(4-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide?
The InChIKey is WXPHNGKOXRETEO-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H33N3O3/c1-3-20-9-6-7-17-29(20)18-8-16-28-26(31)25-19-30(21-12-14-22(33-2)15-13-21)27(32)24-11-5-4-10-23(24)25/h4-5,10-15,19-20H,3,6-9,16-18H2,1-2H3,(H,28,31)/t20-/m0/s1.
What are the key properties of N-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-2-(4-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide?
N-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-2-(4-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide has a molecular weight of 447.58 g/mol, XLogP of 4.38, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-2-(4-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide is sourced from PubChem (CID 92686688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).