(3R)-3-(6-oxo-1H-pyrimidin-4-yl)-N-[3-(4-propan-2-ylphenyl)propyl]piperidine-1-carboxamide

C22H30N4O2 — CID 137043793

IUPAC(3R)-3-(6-oxo-1H-pyrimidin-4-yl)-N-[3-(4-propan-2-ylphenyl)propyl]piperidine-1-carboxamide
SMILESCC(C)c1ccc(CCCNC(=O)N2CCC[C@@H](c3cc(=O)[nH]cn3)C2)cc1
InChIInChI=1S/C22H30N4O2/c1-16(2)18-9-7-17(8-10-18)5-3-11-23-22(28)26-12-4-6-19(14-26)20-13-21(27)25-15-24-20/h7-10,13,15-16,19H,3-6,11-12,14H2,1-2H3,(H,23,28)(H,24,25,27)/t19-/m1/s1
InChIKeyIYYDSTDQSLNMKC-LJQANCHMSA-N
MW382.51 g/mol
LogP3.42
Rot. Bonds6

About (3R)-3-(6-oxo-1H-pyrimidin-4-yl)-N-[3-(4-propan-2-ylphenyl)propyl]piperidine-1-carboxamide

(3R)-3-(6-oxo-1H-pyrimidin-4-yl)-N-[3-(4-propan-2-ylphenyl)propyl]piperidine-1-carboxamide (PubChem CID 137043793) has the molecular formula C22H30N4O2 and a molecular weight of 382.51 g/mol. Its IUPAC name is (3R)-3-(6-oxo-1H-pyrimidin-4-yl)-N-[3-(4-propan-2-ylphenyl)propyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name(3R)-3-(6-oxo-1H-pyrimidin-4-yl)-N-[3-(4-propan-2-ylphenyl)propyl]piperidine-1-carboxamide
PubChem CID137043793
Molecular FormulaC22H30N4O2
Molecular Weight382.51 g/mol
Exact Mass382.24
IUPAC Name(3R)-3-(6-oxo-1H-pyrimidin-4-yl)-N-[3-(4-propan-2-ylphenyl)propyl]piperidine-1-carboxamide
SMILESCC(C)c1ccc(CCCNC(=O)N2CCC[C@@H](c3cc(=O)[nH]cn3)C2)cc1
InChIInChI=1S/C22H30N4O2/c1-16(2)18-9-7-17(8-10-18)5-3-11-23-22(28)26-12-4-6-19(14-26)20-13-21(27)25-15-24-20/h7-10,13,15-16,19H,3-6,11-12,14H2,1-2H3,(H,23,28)(H,24,25,27)/t19-/m1/s1
InChIKeyIYYDSTDQSLNMKC-LJQANCHMSA-N
XLogP3.42
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(6-oxo-1H-pyrimidin-4-yl)-N-[3-(4-propan-2-ylphenyl)propyl]piperidine-1-carboxamide?
The IUPAC name of (3R)-3-(6-oxo-1H-pyrimidin-4-yl)-N-[3-(4-propan-2-ylphenyl)propyl]piperidine-1-carboxamide (CID 137043793) is (3R)-3-(6-oxo-1H-pyrimidin-4-yl)-N-[3-(4-propan-2-ylphenyl)propyl]piperidine-1-carboxamide.
What is the SMILES notation for (3R)-3-(6-oxo-1H-pyrimidin-4-yl)-N-[3-(4-propan-2-ylphenyl)propyl]piperidine-1-carboxamide?
The canonical SMILES for (3R)-3-(6-oxo-1H-pyrimidin-4-yl)-N-[3-(4-propan-2-ylphenyl)propyl]piperidine-1-carboxamide is CC(C)c1ccc(CCCNC(=O)N2CCC[C@@H](c3cc(=O)[nH]cn3)C2)cc1.
What is the InChIKey of (3R)-3-(6-oxo-1H-pyrimidin-4-yl)-N-[3-(4-propan-2-ylphenyl)propyl]piperidine-1-carboxamide?
The InChIKey is IYYDSTDQSLNMKC-LJQANCHMSA-N. The full InChI is InChI=1S/C22H30N4O2/c1-16(2)18-9-7-17(8-10-18)5-3-11-23-22(28)26-12-4-6-19(14-26)20-13-21(27)25-15-24-20/h7-10,13,15-16,19H,3-6,11-12,14H2,1-2H3,(H,23,28)(H,24,25,27)/t19-/m1/s1.
What are the key properties of (3R)-3-(6-oxo-1H-pyrimidin-4-yl)-N-[3-(4-propan-2-ylphenyl)propyl]piperidine-1-carboxamide?
(3R)-3-(6-oxo-1H-pyrimidin-4-yl)-N-[3-(4-propan-2-ylphenyl)propyl]piperidine-1-carboxamide has a molecular weight of 382.51 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(6-oxo-1H-pyrimidin-4-yl)-N-[3-(4-propan-2-ylphenyl)propyl]piperidine-1-carboxamide is sourced from PubChem (CID 137043793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).