2-[(3R)-1-[[(1R)-cyclohex-3-en-1-yl]methyl]piperidin-3-yl]-N,N-dimethyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-sulfonamide

C21H33N5O3S — CID 136851145

IUPAC2-[(3R)-1-[[(1R)-cyclohex-3-en-1-yl]methyl]piperidin-3-yl]-N,N-dimethyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-sulfonamide
SMILESCN(C)S(=O)(=O)N1CCc2nc([C@@H]3CCCN(C[C@H]4CC=CCC4)C3)[nH]c(=O)c2C1
InChIInChI=1S/C21H33N5O3S/c1-24(2)30(28,29)26-12-10-19-18(15-26)21(27)23-20(22-19)17-9-6-11-25(14-17)13-16-7-4-3-5-8-16/h3-4,16-17H,5-15H2,1-2H3,(H,22,23,27)/t16-,17+/m0/s1
InChIKeyFHVUGNNLWAADPR-DLBZAZTESA-N
MW435.59 g/mol
LogP1.47
Rot. Bonds5

About 2-[(3R)-1-[[(1R)-cyclohex-3-en-1-yl]methyl]piperidin-3-yl]-N,N-dimethyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-sulfonamide

2-[(3R)-1-[[(1R)-cyclohex-3-en-1-yl]methyl]piperidin-3-yl]-N,N-dimethyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-sulfonamide (PubChem CID 136851145) has the molecular formula C21H33N5O3S and a molecular weight of 435.59 g/mol. Its IUPAC name is 2-[(3R)-1-[[(1R)-cyclohex-3-en-1-yl]methyl]piperidin-3-yl]-N,N-dimethyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-sulfonamide.

Molecular Properties

Compound Name2-[(3R)-1-[[(1R)-cyclohex-3-en-1-yl]methyl]piperidin-3-yl]-N,N-dimethyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-sulfonamide
PubChem CID136851145
Molecular FormulaC21H33N5O3S
Molecular Weight435.59 g/mol
Exact Mass435.23
IUPAC Name2-[(3R)-1-[[(1R)-cyclohex-3-en-1-yl]methyl]piperidin-3-yl]-N,N-dimethyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-sulfonamide
SMILESCN(C)S(=O)(=O)N1CCc2nc([C@@H]3CCCN(C[C@H]4CC=CCC4)C3)[nH]c(=O)c2C1
InChIInChI=1S/C21H33N5O3S/c1-24(2)30(28,29)26-12-10-19-18(15-26)21(27)23-20(22-19)17-9-6-11-25(14-17)13-16-7-4-3-5-8-16/h3-4,16-17H,5-15H2,1-2H3,(H,22,23,27)/t16-,17+/m0/s1
InChIKeyFHVUGNNLWAADPR-DLBZAZTESA-N
XLogP1.47
TPSA89.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.59
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(3R)-1-[[(1R)-cyclohex-3-en-1-yl]methyl]piperidin-3-yl]-N,N-dimethyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-sulfonamide with MolForge

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Related Compounds

2-[(3S)-1-[[(1R)-cyclohex-3-en-1-yl]methyl]piperidin-3-yl]-N,N-dimethyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-sulfonamide
CID 136851146
6-(cyclohex-3-en-1-ylmethyl)-2-cyclopropyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918837
6-(cyclohex-3-en-1-ylmethyl)-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918834
2-[(3S)-1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136735554
2-[1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136796228
2-[1-[(2,3-difluorophenyl)methyl]piperidin-3-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136796229
2-[(3S)-1-butanoylpiperidin-3-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136892219
2-[(3R)-1-butanoylpiperidin-3-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136892218
6-ethylsulfonyl-2-[1-(pyridine-4-carbonyl)pyrrolidin-3-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136797172
2-[(3S)-1-[[(1S)-cyclohex-3-en-1-yl]methyl]pyrrolidin-3-yl]-7-(2-fluorobenzoyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 137158783
2-[(3R)-1-[[(1S)-cyclohex-3-en-1-yl]methyl]pyrrolidin-3-yl]-7-(2-fluorobenzoyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 137158784
2-[(3S)-1-propan-2-ylsulfonylpiperidin-3-yl]-6-(thiophen-2-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136891310

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-[[(1R)-cyclohex-3-en-1-yl]methyl]piperidin-3-yl]-N,N-dimethyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-sulfonamide?
The IUPAC name of 2-[(3R)-1-[[(1R)-cyclohex-3-en-1-yl]methyl]piperidin-3-yl]-N,N-dimethyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-sulfonamide (CID 136851145) is 2-[(3R)-1-[[(1R)-cyclohex-3-en-1-yl]methyl]piperidin-3-yl]-N,N-dimethyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-sulfonamide.
What is the SMILES notation for 2-[(3R)-1-[[(1R)-cyclohex-3-en-1-yl]methyl]piperidin-3-yl]-N,N-dimethyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-sulfonamide?
The canonical SMILES for 2-[(3R)-1-[[(1R)-cyclohex-3-en-1-yl]methyl]piperidin-3-yl]-N,N-dimethyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-sulfonamide is CN(C)S(=O)(=O)N1CCc2nc([C@@H]3CCCN(C[C@H]4CC=CCC4)C3)[nH]c(=O)c2C1.
What is the InChIKey of 2-[(3R)-1-[[(1R)-cyclohex-3-en-1-yl]methyl]piperidin-3-yl]-N,N-dimethyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-sulfonamide?
The InChIKey is FHVUGNNLWAADPR-DLBZAZTESA-N. The full InChI is InChI=1S/C21H33N5O3S/c1-24(2)30(28,29)26-12-10-19-18(15-26)21(27)23-20(22-19)17-9-6-11-25(14-17)13-16-7-4-3-5-8-16/h3-4,16-17H,5-15H2,1-2H3,(H,22,23,27)/t16-,17+/m0/s1.
What are the key properties of 2-[(3R)-1-[[(1R)-cyclohex-3-en-1-yl]methyl]piperidin-3-yl]-N,N-dimethyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-sulfonamide?
2-[(3R)-1-[[(1R)-cyclohex-3-en-1-yl]methyl]piperidin-3-yl]-N,N-dimethyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-sulfonamide has a molecular weight of 435.59 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-[[(1R)-cyclohex-3-en-1-yl]methyl]piperidin-3-yl]-N,N-dimethyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-sulfonamide is sourced from PubChem (CID 136851145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).