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

C20H30N4O4S — CID 136899429

IUPAC2-[(2R)-1-[(1S,2R)-2-methylcyclopropanecarbonyl]piperidin-2-yl]-7-propan-2-ylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCC(C)S(=O)(=O)N1CCc2c(nc([C@H]3CCCCN3C(=O)[C@H]3C[C@H]3C)[nH]c2=O)C1
InChIInChI=1S/C20H30N4O4S/c1-12(2)29(27,28)23-9-7-14-16(11-23)21-18(22-19(14)25)17-6-4-5-8-24(17)20(26)15-10-13(15)3/h12-13,15,17H,4-11H2,1-3H3,(H,21,22,25)/t13-,15+,17-/m1/s1
InChIKeyBQQCLFREWCQMGF-UKPHBRMFSA-N
MW422.55 g/mol
LogP1.58
Rot. Bonds4

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

2-[(2R)-1-[(1S,2R)-2-methylcyclopropanecarbonyl]piperidin-2-yl]-7-propan-2-ylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 136899429) has the molecular formula C20H30N4O4S and a molecular weight of 422.55 g/mol. Its IUPAC name is 2-[(2R)-1-[(1S,2R)-2-methylcyclopropanecarbonyl]piperidin-2-yl]-7-propan-2-ylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(2R)-1-[(1S,2R)-2-methylcyclopropanecarbonyl]piperidin-2-yl]-7-propan-2-ylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID136899429
Molecular FormulaC20H30N4O4S
Molecular Weight422.55 g/mol
Exact Mass422.20
IUPAC Name2-[(2R)-1-[(1S,2R)-2-methylcyclopropanecarbonyl]piperidin-2-yl]-7-propan-2-ylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCC(C)S(=O)(=O)N1CCc2c(nc([C@H]3CCCCN3C(=O)[C@H]3C[C@H]3C)[nH]c2=O)C1
InChIInChI=1S/C20H30N4O4S/c1-12(2)29(27,28)23-9-7-14-16(11-23)21-18(22-19(14)25)17-6-4-5-8-24(17)20(26)15-10-13(15)3/h12-13,15,17H,4-11H2,1-3H3,(H,21,22,25)/t13-,15+,17-/m1/s1
InChIKeyBQQCLFREWCQMGF-UKPHBRMFSA-N
XLogP1.58
TPSA103.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-[1-(cyclopropanecarbonyl)piperidin-2-yl]-7-propan-2-ylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136796697
2-[1-(3-methoxypropanoyl)piperidin-2-yl]-7-propan-2-ylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136796701
2-[1-(cyclopropanecarbonyl)piperidin-2-yl]-6-propan-2-ylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136796409
2-[1-(cyclopentanecarbonyl)piperidin-2-yl]-7-ethylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136796663
6-propan-2-ylsulfonyl-2-[(2S)-1-(pyridine-3-carbonyl)piperidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136891315
2-[(2R)-1-(cyclohexanecarbonyl)piperidin-2-yl]-7-ethylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136892414
2-[(2S)-1-(cyclobutanecarbonyl)piperidin-2-yl]-7-ethylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136892407
2-[(2S)-1-[(1R,6R)-bicyclo[4.1.0]heptane-7-carbonyl]piperidin-2-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 137158747
7-methylsulfonyl-2-[(2S)-1-[(1S,2R,4R,5S)-tricyclo[3.2.1.02,4]octane-3-carbonyl]piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 137158744
7-methylsulfonyl-2-[(2R)-1-[(1R,2S,4S,5R)-tricyclo[3.2.1.02,4]octane-3-carbonyl]piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136766590
7-methylsulfonyl-2-[1-(tricyclo[3.2.1.02,4]octane-3-carbonyl)piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136796695
2-[1-(2,2-dimethylpropanoyl)piperidin-2-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136796682

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-1-[(1S,2R)-2-methylcyclopropanecarbonyl]piperidin-2-yl]-7-propan-2-ylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-[(2R)-1-[(1S,2R)-2-methylcyclopropanecarbonyl]piperidin-2-yl]-7-propan-2-ylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 136899429) is 2-[(2R)-1-[(1S,2R)-2-methylcyclopropanecarbonyl]piperidin-2-yl]-7-propan-2-ylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(2R)-1-[(1S,2R)-2-methylcyclopropanecarbonyl]piperidin-2-yl]-7-propan-2-ylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-[(2R)-1-[(1S,2R)-2-methylcyclopropanecarbonyl]piperidin-2-yl]-7-propan-2-ylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is CC(C)S(=O)(=O)N1CCc2c(nc([C@H]3CCCCN3C(=O)[C@H]3C[C@H]3C)[nH]c2=O)C1.
What is the InChIKey of 2-[(2R)-1-[(1S,2R)-2-methylcyclopropanecarbonyl]piperidin-2-yl]-7-propan-2-ylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is BQQCLFREWCQMGF-UKPHBRMFSA-N. The full InChI is InChI=1S/C20H30N4O4S/c1-12(2)29(27,28)23-9-7-14-16(11-23)21-18(22-19(14)25)17-6-4-5-8-24(17)20(26)15-10-13(15)3/h12-13,15,17H,4-11H2,1-3H3,(H,21,22,25)/t13-,15+,17-/m1/s1.
What are the key properties of 2-[(2R)-1-[(1S,2R)-2-methylcyclopropanecarbonyl]piperidin-2-yl]-7-propan-2-ylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
2-[(2R)-1-[(1S,2R)-2-methylcyclopropanecarbonyl]piperidin-2-yl]-7-propan-2-ylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 422.55 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-1-[(1S,2R)-2-methylcyclopropanecarbonyl]piperidin-2-yl]-7-propan-2-ylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136899429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).