(3S)-1-(3-methoxypropanoyl)-N,N-dimethyl-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide

C23H30N4O3 — CID 92604906

IUPAC(3S)-1-(3-methoxypropanoyl)-N,N-dimethyl-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide
SMILESCOCCC(=O)N1CCC[C@@](Cc2ccccc2-c2cncnc2)(C(=O)N(C)C)C1
InChIInChI=1S/C23H30N4O3/c1-26(2)22(29)23(10-6-11-27(16-23)21(28)9-12-30-3)13-18-7-4-5-8-20(18)19-14-24-17-25-15-19/h4-5,7-8,14-15,17H,6,9-13,16H2,1-3H3/t23-/m0/s1
InChIKeyIRJXGKHPWQOWRO-QHCPKHFHSA-N
MW410.52 g/mol
LogP2.42
Rot. Bonds7

About (3S)-1-(3-methoxypropanoyl)-N,N-dimethyl-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide

(3S)-1-(3-methoxypropanoyl)-N,N-dimethyl-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide (PubChem CID 92604906) has the molecular formula C23H30N4O3 and a molecular weight of 410.52 g/mol. Its IUPAC name is (3S)-1-(3-methoxypropanoyl)-N,N-dimethyl-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(3-methoxypropanoyl)-N,N-dimethyl-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide
PubChem CID92604906
Molecular FormulaC23H30N4O3
Molecular Weight410.52 g/mol
Exact Mass410.23
IUPAC Name(3S)-1-(3-methoxypropanoyl)-N,N-dimethyl-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide
SMILESCOCCC(=O)N1CCC[C@@](Cc2ccccc2-c2cncnc2)(C(=O)N(C)C)C1
InChIInChI=1S/C23H30N4O3/c1-26(2)22(29)23(10-6-11-27(16-23)21(28)9-12-30-3)13-18-7-4-5-8-20(18)19-14-24-17-25-15-19/h4-5,7-8,14-15,17H,6,9-13,16H2,1-3H3/t23-/m0/s1
InChIKeyIRJXGKHPWQOWRO-QHCPKHFHSA-N
XLogP2.42
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-N,N-dimethyl-1-(5-methylthiophene-2-carbonyl)-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide
CID 92559316
N,N-dimethyl-1-(5-methylthiophene-3-carbonyl)-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide
CID 110232679
(3S)-1-(3,3-dimethylbutanoyl)-N,N-dimethyl-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide
CID 92552155
1-(cyclobutanecarbonyl)-N,N-dimethyl-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide
CID 110231805
(3S)-N,N-dimethyl-3-[(2-phenylphenyl)methyl]-1-(pyrazine-2-carbonyl)piperidine-3-carboxamide
CID 92605059
(3S)-N,N-dimethyl-1-(3-methylbutanoyl)-3-[(2-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92578856
1-(3-methoxypropanoyl)-N,N-dimethyl-3-[(3-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide
CID 110232260
(3S)-1-(2-cyclohexylacetyl)-N-ethyl-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide
CID 92591956
N,N-dimethyl-1-(5-methyl-1H-pyrazole-4-carbonyl)-3-[(2-phenylphenyl)methyl]piperidine-3-carboxamide
CID 110232013
ethyl (3S)-3-[(2-fluorophenyl)methyl]-1-(3-methoxypropanoyl)piperidine-3-carboxylate
CID 42346729
1-(cyclobutanecarbonyl)-N,N-dimethyl-3-[(2-phenylphenyl)methyl]pyrrolidine-3-carboxamide
CID 110230861
1-butanoyl-3-[[2-(2-fluorophenyl)phenyl]methyl]-N,N-dimethylpyrrolidine-3-carboxamide
CID 110230993

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3-methoxypropanoyl)-N,N-dimethyl-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-(3-methoxypropanoyl)-N,N-dimethyl-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide (CID 92604906) is (3S)-1-(3-methoxypropanoyl)-N,N-dimethyl-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(3-methoxypropanoyl)-N,N-dimethyl-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(3-methoxypropanoyl)-N,N-dimethyl-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide is COCCC(=O)N1CCC[C@@](Cc2ccccc2-c2cncnc2)(C(=O)N(C)C)C1.
What is the InChIKey of (3S)-1-(3-methoxypropanoyl)-N,N-dimethyl-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide?
The InChIKey is IRJXGKHPWQOWRO-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H30N4O3/c1-26(2)22(29)23(10-6-11-27(16-23)21(28)9-12-30-3)13-18-7-4-5-8-20(18)19-14-24-17-25-15-19/h4-5,7-8,14-15,17H,6,9-13,16H2,1-3H3/t23-/m0/s1.
What are the key properties of (3S)-1-(3-methoxypropanoyl)-N,N-dimethyl-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide?
(3S)-1-(3-methoxypropanoyl)-N,N-dimethyl-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide has a molecular weight of 410.52 g/mol, XLogP of 2.42, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(3-methoxypropanoyl)-N,N-dimethyl-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 92604906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).