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

C25H39N5O2 — CID 46956399

IUPAC2-[1-[2-(4-pyrrolidin-1-ylpiperidin-1-yl)acetyl]piperidin-4-yl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one
SMILESO=C(CN1CCC(N2CCCC2)CC1)N1CCC(c2cc(=O)n3c(n2)CCCCC3)CC1
InChIInChI=1S/C25H39N5O2/c31-24-18-22(26-23-6-2-1-3-13-30(23)24)20-7-16-29(17-8-20)25(32)19-27-14-9-21(10-15-27)28-11-4-5-12-28/h18,20-21H,1-17,19H2
InChIKeyPLSXAHQGDNHQAR-UHFFFAOYSA-N
MW441.62 g/mol
LogP2.24
Rot. Bonds4

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

2-[1-[2-(4-pyrrolidin-1-ylpiperidin-1-yl)acetyl]piperidin-4-yl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one (PubChem CID 46956399) has the molecular formula C25H39N5O2 and a molecular weight of 441.62 g/mol. Its IUPAC name is 2-[1-[2-(4-pyrrolidin-1-ylpiperidin-1-yl)acetyl]piperidin-4-yl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one.

Molecular Properties

Compound Name2-[1-[2-(4-pyrrolidin-1-ylpiperidin-1-yl)acetyl]piperidin-4-yl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one
PubChem CID46956399
Molecular FormulaC25H39N5O2
Molecular Weight441.62 g/mol
Exact Mass441.31
IUPAC Name2-[1-[2-(4-pyrrolidin-1-ylpiperidin-1-yl)acetyl]piperidin-4-yl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one
SMILESO=C(CN1CCC(N2CCCC2)CC1)N1CCC(c2cc(=O)n3c(n2)CCCCC3)CC1
InChIInChI=1S/C25H39N5O2/c31-24-18-22(26-23-6-2-1-3-13-30(23)24)20-7-16-29(17-8-20)25(32)19-27-14-9-21(10-15-27)28-11-4-5-12-28/h18,20-21H,1-17,19H2
InChIKeyPLSXAHQGDNHQAR-UHFFFAOYSA-N
XLogP2.24
TPSA61.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.62
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(4-pyrrolidin-1-ylpiperidin-1-yl)acetyl]piperidin-4-yl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one?
The IUPAC name of 2-[1-[2-(4-pyrrolidin-1-ylpiperidin-1-yl)acetyl]piperidin-4-yl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one (CID 46956399) is 2-[1-[2-(4-pyrrolidin-1-ylpiperidin-1-yl)acetyl]piperidin-4-yl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one.
What is the SMILES notation for 2-[1-[2-(4-pyrrolidin-1-ylpiperidin-1-yl)acetyl]piperidin-4-yl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one?
The canonical SMILES for 2-[1-[2-(4-pyrrolidin-1-ylpiperidin-1-yl)acetyl]piperidin-4-yl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one is O=C(CN1CCC(N2CCCC2)CC1)N1CCC(c2cc(=O)n3c(n2)CCCCC3)CC1.
What is the InChIKey of 2-[1-[2-(4-pyrrolidin-1-ylpiperidin-1-yl)acetyl]piperidin-4-yl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one?
The InChIKey is PLSXAHQGDNHQAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N5O2/c31-24-18-22(26-23-6-2-1-3-13-30(23)24)20-7-16-29(17-8-20)25(32)19-27-14-9-21(10-15-27)28-11-4-5-12-28/h18,20-21H,1-17,19H2.
What are the key properties of 2-[1-[2-(4-pyrrolidin-1-ylpiperidin-1-yl)acetyl]piperidin-4-yl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one?
2-[1-[2-(4-pyrrolidin-1-ylpiperidin-1-yl)acetyl]piperidin-4-yl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one has a molecular weight of 441.62 g/mol, XLogP of 2.24, 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-pyrrolidin-1-ylpiperidin-1-yl)acetyl]piperidin-4-yl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one is sourced from PubChem (CID 46956399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).