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

C21H32N4O2 — CID 110224178

IUPAC2-[1-[2-(4-methylpiperidin-1-yl)acetyl]pyrrolidin-3-yl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one
SMILESCC1CCN(CC(=O)N2CCC(c3cc(=O)n4c(n3)CCCCC4)C2)CC1
InChIInChI=1S/C21H32N4O2/c1-16-6-10-23(11-7-16)15-21(27)24-12-8-17(14-24)18-13-20(26)25-9-4-2-3-5-19(25)22-18/h13,16-17H,2-12,14-15H2,1H3
InChIKeyDKYNVAKOQJMIFI-UHFFFAOYSA-N
MW372.51 g/mol
LogP2.02
Rot. Bonds3

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

2-[1-[2-(4-methylpiperidin-1-yl)acetyl]pyrrolidin-3-yl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one (PubChem CID 110224178) has the molecular formula C21H32N4O2 and a molecular weight of 372.51 g/mol. Its IUPAC name is 2-[1-[2-(4-methylpiperidin-1-yl)acetyl]pyrrolidin-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)acetyl]pyrrolidin-3-yl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one
PubChem CID110224178
Molecular FormulaC21H32N4O2
Molecular Weight372.51 g/mol
Exact Mass372.25
IUPAC Name2-[1-[2-(4-methylpiperidin-1-yl)acetyl]pyrrolidin-3-yl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one
SMILESCC1CCN(CC(=O)N2CCC(c3cc(=O)n4c(n3)CCCCC4)C2)CC1
InChIInChI=1S/C21H32N4O2/c1-16-6-10-23(11-7-16)15-21(27)24-12-8-17(14-24)18-13-20(26)25-9-4-2-3-5-19(25)22-18/h13,16-17H,2-12,14-15H2,1H3
InChIKeyDKYNVAKOQJMIFI-UHFFFAOYSA-N
XLogP2.02
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[1-[2-(4-methylpiperidin-1-yl)acetyl]pyrrolidin-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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(4-methylpiperidin-1-yl)acetyl]pyrrolidin-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)acetyl]pyrrolidin-3-yl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one (CID 110224178) is 2-[1-[2-(4-methylpiperidin-1-yl)acetyl]pyrrolidin-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)acetyl]pyrrolidin-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)acetyl]pyrrolidin-3-yl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one is CC1CCN(CC(=O)N2CCC(c3cc(=O)n4c(n3)CCCCC4)C2)CC1.
What is the InChIKey of 2-[1-[2-(4-methylpiperidin-1-yl)acetyl]pyrrolidin-3-yl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one?
The InChIKey is DKYNVAKOQJMIFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O2/c1-16-6-10-23(11-7-16)15-21(27)24-12-8-17(14-24)18-13-20(26)25-9-4-2-3-5-19(25)22-18/h13,16-17H,2-12,14-15H2,1H3.
What are the key properties of 2-[1-[2-(4-methylpiperidin-1-yl)acetyl]pyrrolidin-3-yl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one?
2-[1-[2-(4-methylpiperidin-1-yl)acetyl]pyrrolidin-3-yl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one has a molecular weight of 372.51 g/mol, XLogP of 2.02, 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)acetyl]pyrrolidin-3-yl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one is sourced from PubChem (CID 110224178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).