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

C22H34N4O2 — CID 95833178

IUPAC2-[(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
SMILESC[C@@H]1CCCN(C(=O)CN2CC[C@H](c3cc(=O)n4c(n3)CCCCC4)C2)[C@@H]1C
InChIInChI=1S/C22H34N4O2/c1-16-7-6-11-25(17(16)2)22(28)15-24-12-9-18(14-24)19-13-21(27)26-10-5-3-4-8-20(26)23-19/h13,16-18H,3-12,14-15H2,1-2H3/t16-,17-,18+/m1/s1
InChIKeyGAXWQFPSCCAMEE-KURKYZTESA-N
MW386.54 g/mol
LogP2.41
Rot. Bonds3

About 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

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 (PubChem CID 95833178) has the molecular formula C22H34N4O2 and a molecular weight of 386.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID95833178
Molecular FormulaC22H34N4O2
Molecular Weight386.54 g/mol
Exact Mass386.27
IUPAC Name2-[(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
SMILESC[C@@H]1CCCN(C(=O)CN2CC[C@H](c3cc(=O)n4c(n3)CCCCC4)C2)[C@@H]1C
InChIInChI=1S/C22H34N4O2/c1-16-7-6-11-25(17(16)2)22(28)15-24-12-9-18(14-24)19-13-21(27)26-10-5-3-4-8-20(26)23-19/h13,16-18H,3-12,14-15H2,1-2H3/t16-,17-,18+/m1/s1
InChIKeyGAXWQFPSCCAMEE-KURKYZTESA-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-[(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 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-[(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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H]1CCCN(C(=O)CN2CC[C@H](c3cc(=O)n4c(n3)CCCCC4)C2)[C@@H]1C.
What is the InChIKey of 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?
The InChIKey is GAXWQFPSCCAMEE-KURKYZTESA-N. The full InChI is InChI=1S/C22H34N4O2/c1-16-7-6-11-25(17(16)2)22(28)15-24-12-9-18(14-24)19-13-21(27)26-10-5-3-4-8-20(26)23-19/h13,16-18H,3-12,14-15H2,1-2H3/t16-,17-,18+/m1/s1.
What are the key properties of 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?
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 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-[(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 is sourced from PubChem (CID 95833178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).