(3S)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-methyl-1-pyrimidin-2-ylpiperidine-3-carboxamide

C21H33N5O — CID 124879553

IUPAC(3S)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-methyl-1-pyrimidin-2-ylpiperidine-3-carboxamide
SMILESCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)[C@H]1CCCN(c2ncccn2)C1
InChIInChI=1S/C21H33N5O/c1-24(15-17-7-4-13-25-12-3-2-9-19(17)25)20(27)18-8-5-14-26(16-18)21-22-10-6-11-23-21/h6,10-11,17-19H,2-5,7-9,12-16H2,1H3/t17-,18-,19+/m0/s1
InChIKeyUNOKPSAHWJNFTC-GBESFXJTSA-N
MW371.53 g/mol
LogP2.42
Rot. Bonds4

About (3S)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-methyl-1-pyrimidin-2-ylpiperidine-3-carboxamide

(3S)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-methyl-1-pyrimidin-2-ylpiperidine-3-carboxamide (PubChem CID 124879553) has the molecular formula C21H33N5O and a molecular weight of 371.53 g/mol. Its IUPAC name is (3S)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-methyl-1-pyrimidin-2-ylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-methyl-1-pyrimidin-2-ylpiperidine-3-carboxamide
PubChem CID124879553
Molecular FormulaC21H33N5O
Molecular Weight371.53 g/mol
Exact Mass371.27
IUPAC Name(3S)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-methyl-1-pyrimidin-2-ylpiperidine-3-carboxamide
SMILESCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)[C@H]1CCCN(c2ncccn2)C1
InChIInChI=1S/C21H33N5O/c1-24(15-17-7-4-13-25-12-3-2-9-19(17)25)20(27)18-8-5-14-26(16-18)21-22-10-6-11-23-21/h6,10-11,17-19H,2-5,7-9,12-16H2,1H3/t17-,18-,19+/m0/s1
InChIKeyUNOKPSAHWJNFTC-GBESFXJTSA-N
XLogP2.42
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.53
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3S)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-methyl-1-pyrimidin-2-ylpiperidine-3-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

(3R)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-(2-methoxyethyl)-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 126417552
N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 134034927
1-pyrimidin-2-ylpiperidine-3-carboxylic acid;hydrochloride
CID 45075103
(3R)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-methyl-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 124939225
(3R)-N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-methyl-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 129490756
N-[2-(3-chloroanilino)-2-oxoethyl]-N-methyl-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 55654055
(3S)-N-ethyl-N-(2-methylphenyl)-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 39692566
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]methanone
CID 98762961
(3S)-N-cycloheptyl-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 1452540
N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 137287016
(3,5-dimethylpiperidin-1-yl)-(1-pyrimidin-2-ylpiperidin-3-yl)methanone
CID 42952772
(3R)-N-[(2S)-butan-2-yl]-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 7435435

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-methyl-1-pyrimidin-2-ylpiperidine-3-carboxamide?
The IUPAC name of (3S)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-methyl-1-pyrimidin-2-ylpiperidine-3-carboxamide (CID 124879553) is (3S)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-methyl-1-pyrimidin-2-ylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-methyl-1-pyrimidin-2-ylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-methyl-1-pyrimidin-2-ylpiperidine-3-carboxamide is CN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)[C@H]1CCCN(c2ncccn2)C1.
What is the InChIKey of (3S)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-methyl-1-pyrimidin-2-ylpiperidine-3-carboxamide?
The InChIKey is UNOKPSAHWJNFTC-GBESFXJTSA-N. The full InChI is InChI=1S/C21H33N5O/c1-24(15-17-7-4-13-25-12-3-2-9-19(17)25)20(27)18-8-5-14-26(16-18)21-22-10-6-11-23-21/h6,10-11,17-19H,2-5,7-9,12-16H2,1H3/t17-,18-,19+/m0/s1.
What are the key properties of (3S)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-methyl-1-pyrimidin-2-ylpiperidine-3-carboxamide?
(3S)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-methyl-1-pyrimidin-2-ylpiperidine-3-carboxamide has a molecular weight of 371.53 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-methyl-1-pyrimidin-2-ylpiperidine-3-carboxamide is sourced from PubChem (CID 124879553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).