2,3-dimethyl-7-(6-oxopiperidine-3-carbonyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one

C16H22N4O3 — CID 50975927

IUPAC2,3-dimethyl-7-(6-oxopiperidine-3-carbonyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one
SMILESCc1nc2c(c(=O)n1C)CCN(C(=O)C1CCC(=O)NC1)CC2
InChIInChI=1S/C16H22N4O3/c1-10-18-13-6-8-20(7-5-12(13)16(23)19(10)2)15(22)11-3-4-14(21)17-9-11/h11H,3-9H2,1-2H3,(H,17,21)
InChIKeyPODCTBRXDNHKPR-UHFFFAOYSA-N
MW318.38 g/mol
LogP-0.46
Rot. Bonds1

About 2,3-dimethyl-7-(6-oxopiperidine-3-carbonyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one

2,3-dimethyl-7-(6-oxopiperidine-3-carbonyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one (PubChem CID 50975927) has the molecular formula C16H22N4O3 and a molecular weight of 318.38 g/mol. Its IUPAC name is 2,3-dimethyl-7-(6-oxopiperidine-3-carbonyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one.

Molecular Properties

Compound Name2,3-dimethyl-7-(6-oxopiperidine-3-carbonyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one
PubChem CID50975927
Molecular FormulaC16H22N4O3
Molecular Weight318.38 g/mol
Exact Mass318.17
IUPAC Name2,3-dimethyl-7-(6-oxopiperidine-3-carbonyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one
SMILESCc1nc2c(c(=O)n1C)CCN(C(=O)C1CCC(=O)NC1)CC2
InChIInChI=1S/C16H22N4O3/c1-10-18-13-6-8-20(7-5-12(13)16(23)19(10)2)15(22)11-3-4-14(21)17-9-11/h11H,3-9H2,1-2H3,(H,17,21)
InChIKeyPODCTBRXDNHKPR-UHFFFAOYSA-N
XLogP-0.46
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 5-0.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2,3-dimethyl-7-(6-oxopiperidine-3-carbonyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one with MolForge

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Related Compounds

3-{[2-(cyclopropylmethyl)-4-oxo-4,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7(3H)-yl]carbonyl}-1-piperidinecarboxamide
CID 136218514
2-(cyclopropylmethyl)-7-[(1-isopropyl-3-piperidinyl)carbonyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one
CID 136244440
2,3-dimethyl-6-{[(3R*,5R*)-5-(pyrrolidin-1-ylcarbonyl)piperidin-3-yl]carbonyl}-3,5,6,7-tetrahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one
CID 72871662
2-methyl-7-[4-(2-oxopiperidin-1-yl)butanoyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one
CID 135990843
3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-(5-methylhexan-2-yl)propanamide
CID 136080807
7-(Cyclopropylmethyl)-2-[(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
CID 136266208
2-[1-(2,2-Dimethylpropanoyl)piperidin-3-yl]-6-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136795637
2,3,6-Trimethyl-5-piperidin-4-ylpyrimidin-4-one
CID 134211368
3-(2-Aminoethyl)-2,9-dimethyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
CID 84687005
3-(2-Aminoethyl)-2,7-dimethyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
CID 84687007
2,3-dimethyl-7-[(3R)-6-oxopiperidine-3-carbonyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one
CID 95137400
2,3-dimethyl-7-[(3S)-6-oxopiperidine-3-carbonyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one
CID 95137401

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-7-(6-oxopiperidine-3-carbonyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one?
The IUPAC name of 2,3-dimethyl-7-(6-oxopiperidine-3-carbonyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one (CID 50975927) is 2,3-dimethyl-7-(6-oxopiperidine-3-carbonyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one.
What is the SMILES notation for 2,3-dimethyl-7-(6-oxopiperidine-3-carbonyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one?
The canonical SMILES for 2,3-dimethyl-7-(6-oxopiperidine-3-carbonyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one is Cc1nc2c(c(=O)n1C)CCN(C(=O)C1CCC(=O)NC1)CC2.
What is the InChIKey of 2,3-dimethyl-7-(6-oxopiperidine-3-carbonyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one?
The InChIKey is PODCTBRXDNHKPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3/c1-10-18-13-6-8-20(7-5-12(13)16(23)19(10)2)15(22)11-3-4-14(21)17-9-11/h11H,3-9H2,1-2H3,(H,17,21).
What are the key properties of 2,3-dimethyl-7-(6-oxopiperidine-3-carbonyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one?
2,3-dimethyl-7-(6-oxopiperidine-3-carbonyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one has a molecular weight of 318.38 g/mol, XLogP of -0.46, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-7-(6-oxopiperidine-3-carbonyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one is sourced from PubChem (CID 50975927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).