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

C26H35N5O2 — CID 110224154

IUPAC2-[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
SMILESO=C(CN1CCC(c2ccncc2)CC1)N1CCCC(c2cc(=O)n3c(n2)CCCCC3)C1
InChIInChI=1S/C26H35N5O2/c32-25-17-23(28-24-6-2-1-3-14-31(24)25)22-5-4-13-30(18-22)26(33)19-29-15-9-21(10-16-29)20-7-11-27-12-8-20/h7-8,11-12,17,21-22H,1-6,9-10,13-16,18-19H2
InChIKeyHFUBNHDWMHLORK-UHFFFAOYSA-N
MW449.60 g/mol
LogP2.95
Rot. Bonds4

About 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

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 (PubChem CID 110224154) has the molecular formula C26H35N5O2 and a molecular weight of 449.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID110224154
Molecular FormulaC26H35N5O2
Molecular Weight449.60 g/mol
Exact Mass449.28
IUPAC Name2-[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
SMILESO=C(CN1CCC(c2ccncc2)CC1)N1CCCC(c2cc(=O)n3c(n2)CCCCC3)C1
InChIInChI=1S/C26H35N5O2/c32-25-17-23(28-24-6-2-1-3-14-31(24)25)22-5-4-13-30(18-22)26(33)19-29-15-9-21(10-16-29)20-7-11-27-12-8-20/h7-8,11-12,17,21-22H,1-6,9-10,13-16,18-19H2
InChIKeyHFUBNHDWMHLORK-UHFFFAOYSA-N
XLogP2.95
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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-[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)acetyl]pyrrolidin-3-yl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one
CID 110224178
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-[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-[(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-[(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
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
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-[(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-[(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-pyridin-4-ylpiperidin-1-yl)acetyl]piperidin-3-yl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(CN1CCC(c2ccncc2)CC1)N1CCCC(c2cc(=O)n3c(n2)CCCCC3)C1.
What is the InChIKey of 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?
The InChIKey is HFUBNHDWMHLORK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O2/c32-25-17-23(28-24-6-2-1-3-14-31(24)25)22-5-4-13-30(18-22)26(33)19-29-15-9-21(10-16-29)20-7-11-27-12-8-20/h7-8,11-12,17,21-22H,1-6,9-10,13-16,18-19H2.
What are the key properties of 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?
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 has a molecular weight of 449.60 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 110224154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).