2,3-dimethyl-7-[2-(2-oxopiperidin-1-yl)acetyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one

C17H24N4O3 — CID 50967734

IUPAC2,3-dimethyl-7-[2-(2-oxopiperidin-1-yl)acetyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one
SMILESCc1nc2c(c(=O)n1C)CCN(C(=O)CN1CCCCC1=O)CC2
InChIInChI=1S/C17H24N4O3/c1-12-18-14-7-10-20(9-6-13(14)17(24)19(12)2)16(23)11-21-8-4-3-5-15(21)22/h3-11H2,1-2H3
InChIKeyUAAYZAXEXOTFNH-UHFFFAOYSA-N
MW332.40 g/mol
LogP0.03
Rot. Bonds2

About 2,3-dimethyl-7-[2-(2-oxopiperidin-1-yl)acetyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one

2,3-dimethyl-7-[2-(2-oxopiperidin-1-yl)acetyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one (PubChem CID 50967734) has the molecular formula C17H24N4O3 and a molecular weight of 332.40 g/mol. Its IUPAC name is 2,3-dimethyl-7-[2-(2-oxopiperidin-1-yl)acetyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one.

Molecular Properties

Compound Name2,3-dimethyl-7-[2-(2-oxopiperidin-1-yl)acetyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one
PubChem CID50967734
Molecular FormulaC17H24N4O3
Molecular Weight332.40 g/mol
Exact Mass332.18
IUPAC Name2,3-dimethyl-7-[2-(2-oxopiperidin-1-yl)acetyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one
SMILESCc1nc2c(c(=O)n1C)CCN(C(=O)CN1CCCCC1=O)CC2
InChIInChI=1S/C17H24N4O3/c1-12-18-14-7-10-20(9-6-13(14)17(24)19(12)2)16(23)11-21-8-4-3-5-15(21)22/h3-11H2,1-2H3
InChIKeyUAAYZAXEXOTFNH-UHFFFAOYSA-N
XLogP0.03
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 50.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-7-[4-(2-oxopiperidin-1-yl)butanoyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one
CID 135990843
2,3-Dimethyl-7-(4-methylpiperazine-1-carbonyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one
CID 50964464
7-[(1-allylpyrrolidin-2-yl)carbonyl]-2,3-dimethyl-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one
CID 50968445
2,3-dimethyl-7-(piperidin-1-ylsulfonyl)-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one
CID 50985648
2,3-dimethyl-7-[(2S)-1-prop-2-enylpyrrolidine-2-carbonyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one
CID 95130923
2,3-dimethyl-7-[(2R)-1-prop-2-enylpyrrolidine-2-carbonyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one
CID 95130924
3-methyl-7-(1-propan-2-ylpiperidine-2-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
CID 128990767
7-[2-(dimethylamino)pentanoyl]-3-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
CID 128999652
7-(1-ethylpiperidine-2-carbonyl)-3-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
CID 128999805
7-[(2S)-1-ethylpiperidine-2-carbonyl]-3-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
CID 129330098
7-[(2R)-1-ethylpiperidine-2-carbonyl]-3-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
CID 129330099
3-methyl-7-[(2S)-1-propan-2-ylpiperidine-2-carbonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
CID 129337469

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-7-[2-(2-oxopiperidin-1-yl)acetyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one?
The IUPAC name of 2,3-dimethyl-7-[2-(2-oxopiperidin-1-yl)acetyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one (CID 50967734) is 2,3-dimethyl-7-[2-(2-oxopiperidin-1-yl)acetyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one.
What is the SMILES notation for 2,3-dimethyl-7-[2-(2-oxopiperidin-1-yl)acetyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one?
The canonical SMILES for 2,3-dimethyl-7-[2-(2-oxopiperidin-1-yl)acetyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one is Cc1nc2c(c(=O)n1C)CCN(C(=O)CN1CCCCC1=O)CC2.
What is the InChIKey of 2,3-dimethyl-7-[2-(2-oxopiperidin-1-yl)acetyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one?
The InChIKey is UAAYZAXEXOTFNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O3/c1-12-18-14-7-10-20(9-6-13(14)17(24)19(12)2)16(23)11-21-8-4-3-5-15(21)22/h3-11H2,1-2H3.
What are the key properties of 2,3-dimethyl-7-[2-(2-oxopiperidin-1-yl)acetyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one?
2,3-dimethyl-7-[2-(2-oxopiperidin-1-yl)acetyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one has a molecular weight of 332.40 g/mol, XLogP of 0.03, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-7-[2-(2-oxopiperidin-1-yl)acetyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one is sourced from PubChem (CID 50967734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).