2-[1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]piperidin-3-yl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one

C22H34N4O2 — CID 46956412

IUPAC2-[1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]piperidin-3-yl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one
SMILESCC1CCN(C(=O)CN2CCCC(c3cc(=O)n4c(n3)CCCCC4)C2)CC1
InChIInChI=1S/C22H34N4O2/c1-17-8-12-25(13-9-17)22(28)16-24-10-5-6-18(15-24)19-14-21(27)26-11-4-2-3-7-20(26)23-19/h14,17-18H,2-13,15-16H2,1H3
InChIKeyNKBKIGBFWGISGV-UHFFFAOYSA-N
MW386.54 g/mol
LogP2.41
Rot. Bonds3

About 2-[1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]piperidin-3-yl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one

2-[1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]piperidin-3-yl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one (PubChem CID 46956412) has the molecular formula C22H34N4O2 and a molecular weight of 386.54 g/mol. Its IUPAC name is 2-[1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]piperidin-3-yl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one.

Molecular Properties

Compound Name2-[1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]piperidin-3-yl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one
PubChem CID46956412
Molecular FormulaC22H34N4O2
Molecular Weight386.54 g/mol
Exact Mass386.27
IUPAC Name2-[1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]piperidin-3-yl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one
SMILESCC1CCN(C(=O)CN2CCCC(c3cc(=O)n4c(n3)CCCCC4)C2)CC1
InChIInChI=1S/C22H34N4O2/c1-17-8-12-25(13-9-17)22(28)16-24-10-5-6-18(15-24)19-14-21(27)26-11-4-2-3-7-20(26)23-19/h14,17-18H,2-13,15-16H2,1H3
InChIKeyNKBKIGBFWGISGV-UHFFFAOYSA-N
XLogP2.41
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.54
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]piperidin-3-yl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1-[2-(4-methylpiperidin-1-yl)acetyl]pyrrolidin-3-yl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one
CID 110224178
2-[1-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]pyrrolidin-3-yl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one
CID 110224195
2-[(3S)-1-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]acetyl]pyrrolidin-3-yl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one
CID 95833148
2-[1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperidin-3-yl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one
CID 110224166
2-[(3S)-1-[2-(4-tert-butylpiperidin-1-yl)-2-oxoethyl]pyrrolidin-3-yl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one
CID 92552089
2-[(3R)-1-[2-oxo-2-(4-pyridin-4-ylpiperidin-1-yl)ethyl]pyrrolidin-3-yl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one
CID 92578088
2-[(3S)-1-[2-[(2R,3R)-2,3-dimethylpiperidin-1-yl]-2-oxoethyl]pyrrolidin-3-yl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one
CID 95833178
2-[1-[2-(4-pyridin-4-ylpiperidin-1-yl)acetyl]piperidin-3-yl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one
CID 110224154
2-[(3S)-1-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]acetyl]pyrrolidin-3-yl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one
CID 95833151
2-[(3R)-1-[2-[(2S)-2-benzylpiperidin-1-yl]-2-oxoethyl]pyrrolidin-3-yl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one
CID 124944396
N-methyl-2-[3-(4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-2-yl)pyrrolidin-1-yl]-N-(2-pyridin-4-ylethyl)acetamide
CID 110224210
N-[(2S)-2-methoxypropyl]-N-methyl-2-[4-(4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-2-yl)piperidin-1-yl]acetamide
CID 51591780

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]piperidin-3-yl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one?
The IUPAC name of 2-[1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]piperidin-3-yl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one (CID 46956412) is 2-[1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]piperidin-3-yl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one.
What is the SMILES notation for 2-[1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]piperidin-3-yl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one?
The canonical SMILES for 2-[1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]piperidin-3-yl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one is CC1CCN(C(=O)CN2CCCC(c3cc(=O)n4c(n3)CCCCC4)C2)CC1.
What is the InChIKey of 2-[1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]piperidin-3-yl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one?
The InChIKey is NKBKIGBFWGISGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O2/c1-17-8-12-25(13-9-17)22(28)16-24-10-5-6-18(15-24)19-14-21(27)26-11-4-2-3-7-20(26)23-19/h14,17-18H,2-13,15-16H2,1H3.
What are the key properties of 2-[1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]piperidin-3-yl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one?
2-[1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]piperidin-3-yl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one has a molecular weight of 386.54 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]piperidin-3-yl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one is sourced from PubChem (CID 46956412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).