3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(2,4-dimethoxyphenyl)piperidine-1-carboxamide

C24H31N3O3 — CID 20907631

IUPAC3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(2,4-dimethoxyphenyl)piperidine-1-carboxamide
SMILESCOc1ccc(NC(=O)N2CCCC(CN3CCc4ccccc4C3)C2)c(OC)c1
InChIInChI=1S/C24H31N3O3/c1-29-21-9-10-22(23(14-21)30-2)25-24(28)27-12-5-6-18(16-27)15-26-13-11-19-7-3-4-8-20(19)17-26/h3-4,7-10,14,18H,5-6,11-13,15-17H2,1-2H3,(H,25,28)
InChIKeyLGLKVVPDCYNPQC-UHFFFAOYSA-N
MW409.53 g/mol
LogP4.01
Rot. Bonds5

About 3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(2,4-dimethoxyphenyl)piperidine-1-carboxamide

3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(2,4-dimethoxyphenyl)piperidine-1-carboxamide (PubChem CID 20907631) has the molecular formula C24H31N3O3 and a molecular weight of 409.53 g/mol. Its IUPAC name is 3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(2,4-dimethoxyphenyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(2,4-dimethoxyphenyl)piperidine-1-carboxamide
PubChem CID20907631
Molecular FormulaC24H31N3O3
Molecular Weight409.53 g/mol
Exact Mass409.24
IUPAC Name3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(2,4-dimethoxyphenyl)piperidine-1-carboxamide
SMILESCOc1ccc(NC(=O)N2CCCC(CN3CCc4ccccc4C3)C2)c(OC)c1
InChIInChI=1S/C24H31N3O3/c1-29-21-9-10-22(23(14-21)30-2)25-24(28)27-12-5-6-18(16-27)15-26-13-11-19-7-3-4-8-20(19)17-26/h3-4,7-10,14,18H,5-6,11-13,15-17H2,1-2H3,(H,25,28)
InChIKeyLGLKVVPDCYNPQC-UHFFFAOYSA-N
XLogP4.01
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,4-dimethoxyphenyl)azetidine-1-carboxamide
CID 121153630
N-(5-chloro-2-methylphenyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidine-1-carboxamide
CID 20907614
(3S)-N-(2,4-dimethoxyphenyl)-3-(methoxymethyl)pyrrolidine-1-carboxamide
CID 125130524
(3R)-N-(5-chloro-2-methoxyphenyl)-3-[(4-methylpiperazin-1-yl)methyl]piperidine-1-carboxamide
CID 97435778
N-(2,4-dimethoxyphenyl)-3-(2-methylpropylsulfonyl)piperidine-1-carboxamide
CID 126850554
N-(2,4-dimethoxyphenyl)-3-(3,4-dimethylanilino)piperidine-1-carboxamide
CID 45245331
N-(2,4-dimethoxyphenyl)-3-(6-methoxynaphthalene-2-carbonyl)piperidine-1-carboxamide
CID 45211600
1-[(2-methoxy-4-phenoxyphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 122087463
2-(cyclohexylmethyl)-7-methoxy-3,4-dihydro-1H-isoquinoline
CID 67454861
(3S)-3-amino-N-(4-methoxy-2-methylphenyl)piperidine-1-carboxamide
CID 125179914
1-[[(3S)-1-[(2-methoxyphenyl)carbamoyl]piperidin-3-yl]methyl]triazole-4-carboxylic acid
CID 95125167
N-(5-chloro-2,4-dimethoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 23934669

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(2,4-dimethoxyphenyl)piperidine-1-carboxamide?
The IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(2,4-dimethoxyphenyl)piperidine-1-carboxamide (CID 20907631) is 3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(2,4-dimethoxyphenyl)piperidine-1-carboxamide.
What is the SMILES notation for 3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(2,4-dimethoxyphenyl)piperidine-1-carboxamide?
The canonical SMILES for 3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(2,4-dimethoxyphenyl)piperidine-1-carboxamide is COc1ccc(NC(=O)N2CCCC(CN3CCc4ccccc4C3)C2)c(OC)c1.
What is the InChIKey of 3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(2,4-dimethoxyphenyl)piperidine-1-carboxamide?
The InChIKey is LGLKVVPDCYNPQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3/c1-29-21-9-10-22(23(14-21)30-2)25-24(28)27-12-5-6-18(16-27)15-26-13-11-19-7-3-4-8-20(19)17-26/h3-4,7-10,14,18H,5-6,11-13,15-17H2,1-2H3,(H,25,28).
What are the key properties of 3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(2,4-dimethoxyphenyl)piperidine-1-carboxamide?
3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(2,4-dimethoxyphenyl)piperidine-1-carboxamide has a molecular weight of 409.53 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(2,4-dimethoxyphenyl)piperidine-1-carboxamide is sourced from PubChem (CID 20907631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).