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

C22H34N4O2 — CID 95833148

IUPAC2-[(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
SMILESC[C@H]1C[C@H](C)CN(CC(=O)N2CC[C@H](c3cc(=O)n4c(n3)CCCCC4)C2)C1
InChIInChI=1S/C22H34N4O2/c1-16-10-17(2)13-24(12-16)15-22(28)25-9-7-18(14-25)19-11-21(27)26-8-5-3-4-6-20(26)23-19/h11,16-18H,3-10,12-15H2,1-2H3/t16-,17-,18-/m0/s1
InChIKeyLMOUBAQJRCJSPG-BZSNNMDCSA-N
MW386.54 g/mol
LogP2.26
Rot. Bonds3

About 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

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 (PubChem CID 95833148) has the molecular formula C22H34N4O2 and a molecular weight of 386.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID95833148
Molecular FormulaC22H34N4O2
Molecular Weight386.54 g/mol
Exact Mass386.27
IUPAC Name2-[(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
SMILESC[C@H]1C[C@H](C)CN(CC(=O)N2CC[C@H](c3cc(=O)n4c(n3)CCCCC4)C2)C1
InChIInChI=1S/C22H34N4O2/c1-16-10-17(2)13-24(12-16)15-22(28)25-9-7-18(14-25)19-11-21(27)26-8-5-3-4-6-20(26)23-19/h11,16-18H,3-10,12-15H2,1-2H3/t16-,17-,18-/m0/s1
InChIKeyLMOUBAQJRCJSPG-BZSNNMDCSA-N
XLogP2.26
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 ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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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-[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
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-[(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-[(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-[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-[(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-[(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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H]1C[C@H](C)CN(CC(=O)N2CC[C@H](c3cc(=O)n4c(n3)CCCCC4)C2)C1.
What is the InChIKey of 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?
The InChIKey is LMOUBAQJRCJSPG-BZSNNMDCSA-N. The full InChI is InChI=1S/C22H34N4O2/c1-16-10-17(2)13-24(12-16)15-22(28)25-9-7-18(14-25)19-11-21(27)26-8-5-3-4-6-20(26)23-19/h11,16-18H,3-10,12-15H2,1-2H3/t16-,17-,18-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 386.54 g/mol, XLogP of 2.26, 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-[(3S,5S)-3,5-dimethylpiperidin-1-yl]acetyl]pyrrolidin-3-yl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one is sourced from PubChem (CID 95833148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).