2-methyl-N-[[(1S,2R,4S,5S,6S)-8-oxatricyclo[3.2.1.02,4]octan-6-yl]methyl]-4-oxo-3H-pyrido[3,2-d]pyrimidine-6-carboxamide

C17H18N4O3 — CID 167915062

IUPAC2-methyl-N-[[(1S,2R,4S,5S,6S)-8-oxatricyclo[3.2.1.02,4]octan-6-yl]methyl]-4-oxo-3H-pyrido[3,2-d]pyrimidine-6-carboxamide
SMILESCc1nc2ccc(C(=O)NC[C@@H]3C[C@@H]4O[C@H]3[C@H]3C[C@H]34)nc2c(=O)[nH]1
InChIInChI=1S/C17H18N4O3/c1-7-19-11-2-3-12(21-14(11)17(23)20-7)16(22)18-6-8-4-13-9-5-10(9)15(8)24-13/h2-3,8-10,13,15H,4-6H2,1H3,(H,18,22)(H,19,20,23)/t8-,9+,10-,13-,15+/m0/s1
InChIKeyVSFXJPGVCJERGC-SNVNHWNNSA-N
MW326.36 g/mol
LogP0.78
Rot. Bonds3

About 2-methyl-N-[[(1S,2R,4S,5S,6S)-8-oxatricyclo[3.2.1.02,4]octan-6-yl]methyl]-4-oxo-3H-pyrido[3,2-d]pyrimidine-6-carboxamide

2-methyl-N-[[(1S,2R,4S,5S,6S)-8-oxatricyclo[3.2.1.02,4]octan-6-yl]methyl]-4-oxo-3H-pyrido[3,2-d]pyrimidine-6-carboxamide (PubChem CID 167915062) has the molecular formula C17H18N4O3 and a molecular weight of 326.36 g/mol. Its IUPAC name is 2-methyl-N-[[(1S,2R,4S,5S,6S)-8-oxatricyclo[3.2.1.02,4]octan-6-yl]methyl]-4-oxo-3H-pyrido[3,2-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-methyl-N-[[(1S,2R,4S,5S,6S)-8-oxatricyclo[3.2.1.02,4]octan-6-yl]methyl]-4-oxo-3H-pyrido[3,2-d]pyrimidine-6-carboxamide
PubChem CID167915062
Molecular FormulaC17H18N4O3
Molecular Weight326.36 g/mol
Exact Mass326.14
IUPAC Name2-methyl-N-[[(1S,2R,4S,5S,6S)-8-oxatricyclo[3.2.1.02,4]octan-6-yl]methyl]-4-oxo-3H-pyrido[3,2-d]pyrimidine-6-carboxamide
SMILESCc1nc2ccc(C(=O)NC[C@@H]3C[C@@H]4O[C@H]3[C@H]3C[C@H]34)nc2c(=O)[nH]1
InChIInChI=1S/C17H18N4O3/c1-7-19-11-2-3-12(21-14(11)17(23)20-7)16(22)18-6-8-4-13-9-5-10(9)15(8)24-13/h2-3,8-10,13,15H,4-6H2,1H3,(H,18,22)(H,19,20,23)/t8-,9+,10-,13-,15+/m0/s1
InChIKeyVSFXJPGVCJERGC-SNVNHWNNSA-N
XLogP0.78
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-methyl-N-[[(1S,2R,4S,5S,6S)-8-oxatricyclo[3.2.1.02,4]octan-6-yl]methyl]-4-oxo-3H-pyrido[3,2-d]pyrimidine-6-carboxamide with MolForge

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Related Compounds

N-[[(1S,2R,4S,5S,6S)-8-oxatricyclo[3.2.1.02,4]octan-6-yl]methyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide
CID 167759417
N'-(3-methyl-1,2-thiazol-5-yl)-N-[[(1S,2R,4S,5S,6S)-8-oxatricyclo[3.2.1.02,4]octan-6-yl]methyl]oxamide
CID 154847053
1-[[(1S,2R,4S,5S,6S)-8-oxatricyclo[3.2.1.02,4]octan-6-yl]methyl]-3-(1,3,4-thiadiazol-2-yl)urea
CID 154846724
2,4-dimethyl-6-oxo-N-(oxolan-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 136911219
sodium (1S,5R)-5-[[(1S,2R,4S,5S,6S)-8-oxatricyclo[3.2.1.02,4]octan-6-yl]methylcarbamoyl]bicyclo[3.1.0]hexane-1-carboxylate
CID 154871248
5-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]-2,4-dioxo-1H-pyrido[2,3-d]pyrimidine-7-carboxamide
CID 154839354
6-methyl-N-(pyrrolidin-3-ylmethyl)pyridine-2-carboxamide
CID 80564489
N-[(4-hydroxypyrrolidin-3-yl)methyl]-6-methoxyquinoline-2-carboxamide;dihydrochloride
CID 120946976
N-[[2-(2H-benzotriazole-5-carbonyl)-8-oxa-2-azaspiro[4.5]decan-3-yl]methyl]-2-methyl-6-oxo-1H-pyrimidine-4-carboxamide
CID 166423499
N-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)benzamide
CID 135725014
N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]quinoline-2-carboxamide
CID 134794500
N-[3,4-dihydroxy-4-(2-methyl-4-oxo-3H-quinazolin-6-yl)butyl]acetamide
CID 171883870

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[(1S,2R,4S,5S,6S)-8-oxatricyclo[3.2.1.02,4]octan-6-yl]methyl]-4-oxo-3H-pyrido[3,2-d]pyrimidine-6-carboxamide?
The IUPAC name of 2-methyl-N-[[(1S,2R,4S,5S,6S)-8-oxatricyclo[3.2.1.02,4]octan-6-yl]methyl]-4-oxo-3H-pyrido[3,2-d]pyrimidine-6-carboxamide (CID 167915062) is 2-methyl-N-[[(1S,2R,4S,5S,6S)-8-oxatricyclo[3.2.1.02,4]octan-6-yl]methyl]-4-oxo-3H-pyrido[3,2-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-methyl-N-[[(1S,2R,4S,5S,6S)-8-oxatricyclo[3.2.1.02,4]octan-6-yl]methyl]-4-oxo-3H-pyrido[3,2-d]pyrimidine-6-carboxamide?
The canonical SMILES for 2-methyl-N-[[(1S,2R,4S,5S,6S)-8-oxatricyclo[3.2.1.02,4]octan-6-yl]methyl]-4-oxo-3H-pyrido[3,2-d]pyrimidine-6-carboxamide is Cc1nc2ccc(C(=O)NC[C@@H]3C[C@@H]4O[C@H]3[C@H]3C[C@H]34)nc2c(=O)[nH]1.
What is the InChIKey of 2-methyl-N-[[(1S,2R,4S,5S,6S)-8-oxatricyclo[3.2.1.02,4]octan-6-yl]methyl]-4-oxo-3H-pyrido[3,2-d]pyrimidine-6-carboxamide?
The InChIKey is VSFXJPGVCJERGC-SNVNHWNNSA-N. The full InChI is InChI=1S/C17H18N4O3/c1-7-19-11-2-3-12(21-14(11)17(23)20-7)16(22)18-6-8-4-13-9-5-10(9)15(8)24-13/h2-3,8-10,13,15H,4-6H2,1H3,(H,18,22)(H,19,20,23)/t8-,9+,10-,13-,15+/m0/s1.
What are the key properties of 2-methyl-N-[[(1S,2R,4S,5S,6S)-8-oxatricyclo[3.2.1.02,4]octan-6-yl]methyl]-4-oxo-3H-pyrido[3,2-d]pyrimidine-6-carboxamide?
2-methyl-N-[[(1S,2R,4S,5S,6S)-8-oxatricyclo[3.2.1.02,4]octan-6-yl]methyl]-4-oxo-3H-pyrido[3,2-d]pyrimidine-6-carboxamide has a molecular weight of 326.36 g/mol, XLogP of 0.78, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[(1S,2R,4S,5S,6S)-8-oxatricyclo[3.2.1.02,4]octan-6-yl]methyl]-4-oxo-3H-pyrido[3,2-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 167915062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).