7-[3-[[4-(3-hydroxyoxolan-3-yl)triazol-1-yl]methyl]azepane-1-carbonyl]-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione

C23H29N7O5 — CID 166334555

IUPAC7-[3-[[4-(3-hydroxyoxolan-3-yl)triazol-1-yl]methyl]azepane-1-carbonyl]-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione
SMILESCn1c(=O)c2ccc(C(=O)N3CCCCC(Cn4cc(C5(O)CCOC5)nn4)C3)nc2n(C)c1=O
InChIInChI=1S/C23H29N7O5/c1-27-19-16(20(31)28(2)22(27)33)6-7-17(24-19)21(32)29-9-4-3-5-15(11-29)12-30-13-18(25-26-30)23(34)8-10-35-14-23/h6-7,13,15,34H,3-5,8-12,14H2,1-2H3
InChIKeyPQZIZZNCYVHEJP-UHFFFAOYSA-N
MW483.53 g/mol
LogP-0.23
Rot. Bonds4

About 7-[3-[[4-(3-hydroxyoxolan-3-yl)triazol-1-yl]methyl]azepane-1-carbonyl]-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione

7-[3-[[4-(3-hydroxyoxolan-3-yl)triazol-1-yl]methyl]azepane-1-carbonyl]-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione (PubChem CID 166334555) has the molecular formula C23H29N7O5 and a molecular weight of 483.53 g/mol. Its IUPAC name is 7-[3-[[4-(3-hydroxyoxolan-3-yl)triazol-1-yl]methyl]azepane-1-carbonyl]-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name7-[3-[[4-(3-hydroxyoxolan-3-yl)triazol-1-yl]methyl]azepane-1-carbonyl]-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione
PubChem CID166334555
Molecular FormulaC23H29N7O5
Molecular Weight483.53 g/mol
Exact Mass483.22
IUPAC Name7-[3-[[4-(3-hydroxyoxolan-3-yl)triazol-1-yl]methyl]azepane-1-carbonyl]-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione
SMILESCn1c(=O)c2ccc(C(=O)N3CCCCC(Cn4cc(C5(O)CCOC5)nn4)C3)nc2n(C)c1=O
InChIInChI=1S/C23H29N7O5/c1-27-19-16(20(31)28(2)22(27)33)6-7-17(24-19)21(32)29-9-4-3-5-15(11-29)12-30-13-18(25-26-30)23(34)8-10-35-14-23/h6-7,13,15,34H,3-5,8-12,14H2,1-2H3
InChIKeyPQZIZZNCYVHEJP-UHFFFAOYSA-N
XLogP-0.23
TPSA137.37 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.53
LogP ≤ 5-0.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 7-[3-[[4-(3-hydroxyoxolan-3-yl)triazol-1-yl]methyl]azepane-1-carbonyl]-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione with MolForge

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Related Compounds

7-[(3S)-3-ethylpiperidine-1-carbonyl]-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione
CID 38902551
1,3-dimethyl-7-[3-(phenoxymethyl)piperidine-1-carbonyl]pyrido[2,3-d]pyrimidine-2,4-dione
CID 86971359
7-[3-(1-aminoethyl)piperidine-1-carbonyl]-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione
CID 119595635
7-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione
CID 120803641
(3aS,6aR)-2-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-7-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682769
[(3R)-3-[[4-(morpholine-4-carbonyl)triazol-1-yl]methyl]piperidin-1-yl]-pyridin-4-ylmethanone
CID 46952364
[1-(cyclohexylmethyl)triazol-4-yl]-[(3R)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 25491092
1-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-7-carbonyl)-6-methylpiperidine-3-carboxylic acid
CID 122113269
[3-[(4-cyclopropyltriazol-1-yl)methyl]piperidin-1-yl]-(8-methylimidazo[1,2-a]pyridin-2-yl)methanone
CID 46999489
[1-[[(3S)-1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]methyl]triazol-4-yl]-morpholin-4-ylmethanone
CID 16671265
[(3R)-3-[[4-(morpholine-4-carbonyl)triazol-1-yl]methyl]piperidin-1-yl]-(5-propyl-1,2-oxazol-3-yl)methanone
CID 95791836
1-[[(3R)-1-(3,6-dimethyl-1-benzofuran-2-carbonyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid
CID 95207200

Frequently Asked Questions

What is the IUPAC name of 7-[3-[[4-(3-hydroxyoxolan-3-yl)triazol-1-yl]methyl]azepane-1-carbonyl]-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 7-[3-[[4-(3-hydroxyoxolan-3-yl)triazol-1-yl]methyl]azepane-1-carbonyl]-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione (CID 166334555) is 7-[3-[[4-(3-hydroxyoxolan-3-yl)triazol-1-yl]methyl]azepane-1-carbonyl]-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 7-[3-[[4-(3-hydroxyoxolan-3-yl)triazol-1-yl]methyl]azepane-1-carbonyl]-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 7-[3-[[4-(3-hydroxyoxolan-3-yl)triazol-1-yl]methyl]azepane-1-carbonyl]-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione is Cn1c(=O)c2ccc(C(=O)N3CCCCC(Cn4cc(C5(O)CCOC5)nn4)C3)nc2n(C)c1=O.
What is the InChIKey of 7-[3-[[4-(3-hydroxyoxolan-3-yl)triazol-1-yl]methyl]azepane-1-carbonyl]-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione?
The InChIKey is PQZIZZNCYVHEJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N7O5/c1-27-19-16(20(31)28(2)22(27)33)6-7-17(24-19)21(32)29-9-4-3-5-15(11-29)12-30-13-18(25-26-30)23(34)8-10-35-14-23/h6-7,13,15,34H,3-5,8-12,14H2,1-2H3.
What are the key properties of 7-[3-[[4-(3-hydroxyoxolan-3-yl)triazol-1-yl]methyl]azepane-1-carbonyl]-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione?
7-[3-[[4-(3-hydroxyoxolan-3-yl)triazol-1-yl]methyl]azepane-1-carbonyl]-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione has a molecular weight of 483.53 g/mol, XLogP of -0.23, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[[4-(3-hydroxyoxolan-3-yl)triazol-1-yl]methyl]azepane-1-carbonyl]-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 166334555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).