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

C22H35N5O2 — CID 110224147

IUPAC2-[1-[2-(4-ethylpiperazin-1-yl)acetyl]piperidin-3-yl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one
SMILESCCN1CCN(CC(=O)N2CCCC(c3cc(=O)n4c(n3)CCCCC4)C2)CC1
InChIInChI=1S/C22H35N5O2/c1-2-24-11-13-25(14-12-24)17-22(29)26-9-6-7-18(16-26)19-15-21(28)27-10-5-3-4-8-20(27)23-19/h15,18H,2-14,16-17H2,1H3
InChIKeyOCDLUJJVUOBMFH-UHFFFAOYSA-N
MW401.56 g/mol
LogP1.31
Rot. Bonds4

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

2-[1-[2-(4-ethylpiperazin-1-yl)acetyl]piperidin-3-yl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one (PubChem CID 110224147) has the molecular formula C22H35N5O2 and a molecular weight of 401.56 g/mol. Its IUPAC name is 2-[1-[2-(4-ethylpiperazin-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-ethylpiperazin-1-yl)acetyl]piperidin-3-yl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one
PubChem CID110224147
Molecular FormulaC22H35N5O2
Molecular Weight401.56 g/mol
Exact Mass401.28
IUPAC Name2-[1-[2-(4-ethylpiperazin-1-yl)acetyl]piperidin-3-yl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one
SMILESCCN1CCN(CC(=O)N2CCCC(c3cc(=O)n4c(n3)CCCCC4)C2)CC1
InChIInChI=1S/C22H35N5O2/c1-2-24-11-13-25(14-12-24)17-22(29)26-9-6-7-18(16-26)19-15-21(28)27-10-5-3-4-8-20(27)23-19/h15,18H,2-14,16-17H2,1H3
InChIKeyOCDLUJJVUOBMFH-UHFFFAOYSA-N
XLogP1.31
TPSA61.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.56
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(4-ethylpiperazin-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-ethylpiperazin-1-yl)acetyl]piperidin-3-yl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one (CID 110224147) is 2-[1-[2-(4-ethylpiperazin-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-ethylpiperazin-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-ethylpiperazin-1-yl)acetyl]piperidin-3-yl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one is CCN1CCN(CC(=O)N2CCCC(c3cc(=O)n4c(n3)CCCCC4)C2)CC1.
What is the InChIKey of 2-[1-[2-(4-ethylpiperazin-1-yl)acetyl]piperidin-3-yl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one?
The InChIKey is OCDLUJJVUOBMFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O2/c1-2-24-11-13-25(14-12-24)17-22(29)26-9-6-7-18(16-26)19-15-21(28)27-10-5-3-4-8-20(27)23-19/h15,18H,2-14,16-17H2,1H3.
What are the key properties of 2-[1-[2-(4-ethylpiperazin-1-yl)acetyl]piperidin-3-yl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one?
2-[1-[2-(4-ethylpiperazin-1-yl)acetyl]piperidin-3-yl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one has a molecular weight of 401.56 g/mol, XLogP of 1.31, 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-ethylpiperazin-1-yl)acetyl]piperidin-3-yl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one is sourced from PubChem (CID 110224147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).