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

C20H30N4O2 — CID 110224175

IUPAC2-[1-(2-piperidin-1-ylacetyl)pyrrolidin-3-yl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one
SMILESO=C(CN1CCCCC1)N1CCC(c2cc(=O)n3c(n2)CCCCC3)C1
InChIInChI=1S/C20H30N4O2/c25-19-13-17(21-18-7-3-1-6-11-24(18)19)16-8-12-23(14-16)20(26)15-22-9-4-2-5-10-22/h13,16H,1-12,14-15H2
InChIKeyNXKCTQIPVQWXGZ-UHFFFAOYSA-N
MW358.49 g/mol
LogP1.77
Rot. Bonds3

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

2-[1-(2-piperidin-1-ylacetyl)pyrrolidin-3-yl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one (PubChem CID 110224175) has the molecular formula C20H30N4O2 and a molecular weight of 358.49 g/mol. Its IUPAC name is 2-[1-(2-piperidin-1-ylacetyl)pyrrolidin-3-yl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one.

Molecular Properties

Compound Name2-[1-(2-piperidin-1-ylacetyl)pyrrolidin-3-yl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one
PubChem CID110224175
Molecular FormulaC20H30N4O2
Molecular Weight358.49 g/mol
Exact Mass358.24
IUPAC Name2-[1-(2-piperidin-1-ylacetyl)pyrrolidin-3-yl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one
SMILESO=C(CN1CCCCC1)N1CCC(c2cc(=O)n3c(n2)CCCCC3)C1
InChIInChI=1S/C20H30N4O2/c25-19-13-17(21-18-7-3-1-6-11-24(18)19)16-8-12-23(14-16)20(26)15-22-9-4-2-5-10-22/h13,16H,1-12,14-15H2
InChIKeyNXKCTQIPVQWXGZ-UHFFFAOYSA-N
XLogP1.77
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-piperidin-1-ylacetyl)pyrrolidin-3-yl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one?
The IUPAC name of 2-[1-(2-piperidin-1-ylacetyl)pyrrolidin-3-yl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one (CID 110224175) is 2-[1-(2-piperidin-1-ylacetyl)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-piperidin-1-ylacetyl)pyrrolidin-3-yl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one?
The canonical SMILES for 2-[1-(2-piperidin-1-ylacetyl)pyrrolidin-3-yl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one is O=C(CN1CCCCC1)N1CCC(c2cc(=O)n3c(n2)CCCCC3)C1.
What is the InChIKey of 2-[1-(2-piperidin-1-ylacetyl)pyrrolidin-3-yl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one?
The InChIKey is NXKCTQIPVQWXGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O2/c25-19-13-17(21-18-7-3-1-6-11-24(18)19)16-8-12-23(14-16)20(26)15-22-9-4-2-5-10-22/h13,16H,1-12,14-15H2.
What are the key properties of 2-[1-(2-piperidin-1-ylacetyl)pyrrolidin-3-yl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one?
2-[1-(2-piperidin-1-ylacetyl)pyrrolidin-3-yl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one has a molecular weight of 358.49 g/mol, XLogP of 1.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-piperidin-1-ylacetyl)pyrrolidin-3-yl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one is sourced from PubChem (CID 110224175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).