2-[(3S)-1-[(1R,3S)-3-methoxycyclohexanecarbonyl]piperidin-3-yl]-6-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C21H32N4O3 — CID 136899364

IUPAC2-[(3S)-1-[(1R,3S)-3-methoxycyclohexanecarbonyl]piperidin-3-yl]-6-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCO[C@H]1CCC[C@@H](C(=O)N2CCC[C@H](c3nc4c(c(=O)[nH]3)CN(C)CC4)C2)C1
InChIInChI=1S/C21H32N4O3/c1-24-10-8-18-17(13-24)20(26)23-19(22-18)15-6-4-9-25(12-15)21(27)14-5-3-7-16(11-14)28-2/h14-16H,3-13H2,1-2H3,(H,22,23,26)/t14-,15+,16+/m1/s1
InChIKeyXEVRRHKSVUXLER-PMPSAXMXSA-N
MW388.51 g/mol
LogP1.67
Rot. Bonds3

About 2-[(3S)-1-[(1R,3S)-3-methoxycyclohexanecarbonyl]piperidin-3-yl]-6-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

2-[(3S)-1-[(1R,3S)-3-methoxycyclohexanecarbonyl]piperidin-3-yl]-6-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 136899364) has the molecular formula C21H32N4O3 and a molecular weight of 388.51 g/mol. Its IUPAC name is 2-[(3S)-1-[(1R,3S)-3-methoxycyclohexanecarbonyl]piperidin-3-yl]-6-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(3S)-1-[(1R,3S)-3-methoxycyclohexanecarbonyl]piperidin-3-yl]-6-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID136899364
Molecular FormulaC21H32N4O3
Molecular Weight388.51 g/mol
Exact Mass388.25
IUPAC Name2-[(3S)-1-[(1R,3S)-3-methoxycyclohexanecarbonyl]piperidin-3-yl]-6-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCO[C@H]1CCC[C@@H](C(=O)N2CCC[C@H](c3nc4c(c(=O)[nH]3)CN(C)CC4)C2)C1
InChIInChI=1S/C21H32N4O3/c1-24-10-8-18-17(13-24)20(26)23-19(22-18)15-6-4-9-25(12-15)21(27)14-5-3-7-16(11-14)28-2/h14-16H,3-13H2,1-2H3,(H,22,23,26)/t14-,15+,16+/m1/s1
InChIKeyXEVRRHKSVUXLER-PMPSAXMXSA-N
XLogP1.67
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(3S)-1-[(1R,3S)-3-methoxycyclohexanecarbonyl]piperidin-3-yl]-6-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one with MolForge

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Related Compounds

7-(cyclobutanecarbonyl)-2-[(3R)-1-[(1R,3R)-3-methoxycyclohexanecarbonyl]pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 137090461
7-(cyclobutanecarbonyl)-2-[(3S)-1-[(1S,3S)-3-methoxycyclohexanecarbonyl]pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136899439
2-[(3S)-1-(cyclopentanecarbonyl)piperidin-3-yl]-6-(cyclopropanecarbonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136774685
7-(cyclopropanecarbonyl)-2-[(2S)-1-[(1R,3R)-3-methoxycyclohexanecarbonyl]piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 137072632
2-[1-[2-(2-methoxyphenyl)acetyl]piperidin-3-yl]-6-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136795642
2-[(3S)-1-[2-(2-methoxyphenyl)acetyl]piperidin-3-yl]-6-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136869431
2-[1-(2-fluorobenzoyl)piperidin-3-yl]-6-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136795630
2-[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]-6-(4-methylbenzoyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136860792
2-[(3R)-1-(5-cyclopropyl-1H-pyrazole-3-carbonyl)piperidin-3-yl]-6-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136869432
6-methyl-2-[(3S)-1-(3-phenylpropanoyl)piperidin-3-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136869411
2-[(3S)-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-3-yl]-6-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136869437
2-[(3R)-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-3-yl]-6-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136869436

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[(1R,3S)-3-methoxycyclohexanecarbonyl]piperidin-3-yl]-6-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(3S)-1-[(1R,3S)-3-methoxycyclohexanecarbonyl]piperidin-3-yl]-6-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 136899364) is 2-[(3S)-1-[(1R,3S)-3-methoxycyclohexanecarbonyl]piperidin-3-yl]-6-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(3S)-1-[(1R,3S)-3-methoxycyclohexanecarbonyl]piperidin-3-yl]-6-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(3S)-1-[(1R,3S)-3-methoxycyclohexanecarbonyl]piperidin-3-yl]-6-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CO[C@H]1CCC[C@@H](C(=O)N2CCC[C@H](c3nc4c(c(=O)[nH]3)CN(C)CC4)C2)C1.
What is the InChIKey of 2-[(3S)-1-[(1R,3S)-3-methoxycyclohexanecarbonyl]piperidin-3-yl]-6-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is XEVRRHKSVUXLER-PMPSAXMXSA-N. The full InChI is InChI=1S/C21H32N4O3/c1-24-10-8-18-17(13-24)20(26)23-19(22-18)15-6-4-9-25(12-15)21(27)14-5-3-7-16(11-14)28-2/h14-16H,3-13H2,1-2H3,(H,22,23,26)/t14-,15+,16+/m1/s1.
What are the key properties of 2-[(3S)-1-[(1R,3S)-3-methoxycyclohexanecarbonyl]piperidin-3-yl]-6-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
2-[(3S)-1-[(1R,3S)-3-methoxycyclohexanecarbonyl]piperidin-3-yl]-6-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 388.51 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[(1R,3S)-3-methoxycyclohexanecarbonyl]piperidin-3-yl]-6-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 136899364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).