N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide

C23H31N5O — CID 55610847

IUPACN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide
SMILESCCC(CNC(=O)C1CCCN(c2ncccn2)C1)N1CCc2ccccc2C1
InChIInChI=1S/C23H31N5O/c1-2-21(27-14-10-18-7-3-4-8-19(18)16-27)15-26-22(29)20-9-5-13-28(17-20)23-24-11-6-12-25-23/h3-4,6-8,11-12,20-21H,2,5,9-10,13-17H2,1H3,(H,26,29)
InChIKeySBTVWHXAZHEXTL-UHFFFAOYSA-N
MW393.54 g/mol
LogP2.65
Rot. Bonds6

About N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide (PubChem CID 55610847) has the molecular formula C23H31N5O and a molecular weight of 393.54 g/mol. Its IUPAC name is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide
PubChem CID55610847
Molecular FormulaC23H31N5O
Molecular Weight393.54 g/mol
Exact Mass393.25
IUPAC NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide
SMILESCCC(CNC(=O)C1CCCN(c2ncccn2)C1)N1CCc2ccccc2C1
InChIInChI=1S/C23H31N5O/c1-2-21(27-14-10-18-7-3-4-8-19(18)16-27)15-26-22(29)20-9-5-13-28(17-20)23-24-11-6-12-25-23/h3-4,6-8,11-12,20-21H,2,5,9-10,13-17H2,1H3,(H,26,29)
InChIKeySBTVWHXAZHEXTL-UHFFFAOYSA-N
XLogP2.65
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.54
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120974938
(3R)-N-[(2S)-butan-2-yl]-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 7435435
(3R)-N-[(2S)-2,3-dihydroxypropyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 41118231
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 46423937
N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 55575997
N-(2-phenylethyl)-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 3221429
(2S)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide
CID 55938639
1-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-[(2R)-2-hydroxypropyl]urea
CID 100655568
(3R)-N-(2-methylpropyl)-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide
CID 95085826
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-hydroxypyrrolidine-2-carboxamide;dihydrochloride
CID 119850416
N-(3-ethoxypropyl)-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 3309931
(3S)-N-[4-[(2R)-butan-2-yl]phenyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 7206249

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide?
The IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide (CID 55610847) is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide.
What is the SMILES notation for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide?
The canonical SMILES for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide is CCC(CNC(=O)C1CCCN(c2ncccn2)C1)N1CCc2ccccc2C1.
What is the InChIKey of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide?
The InChIKey is SBTVWHXAZHEXTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O/c1-2-21(27-14-10-18-7-3-4-8-19(18)16-27)15-26-22(29)20-9-5-13-28(17-20)23-24-11-6-12-25-23/h3-4,6-8,11-12,20-21H,2,5,9-10,13-17H2,1H3,(H,26,29).
What are the key properties of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide?
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide has a molecular weight of 393.54 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide is sourced from PubChem (CID 55610847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).