2-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-oxoethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one

C19H29N5O3 — CID 38392490

IUPAC2-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-oxoethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
SMILESO=C(Cn1nc2n(c1=O)CCCCC2)N1CCN(C(=O)C2CCCC2)CC1
InChIInChI=1S/C19H29N5O3/c25-17(14-24-19(27)23-9-5-1-2-8-16(23)20-24)21-10-12-22(13-11-21)18(26)15-6-3-4-7-15/h15H,1-14H2
InChIKeyIYWWJKZPPLVWPR-UHFFFAOYSA-N
MW375.47 g/mol
LogP0.63
Rot. Bonds3

About 2-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-oxoethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one

2-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-oxoethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one (PubChem CID 38392490) has the molecular formula C19H29N5O3 and a molecular weight of 375.47 g/mol. Its IUPAC name is 2-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-oxoethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one.

Molecular Properties

Compound Name2-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-oxoethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
PubChem CID38392490
Molecular FormulaC19H29N5O3
Molecular Weight375.47 g/mol
Exact Mass375.23
IUPAC Name2-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-oxoethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
SMILESO=C(Cn1nc2n(c1=O)CCCCC2)N1CCN(C(=O)C2CCCC2)CC1
InChIInChI=1S/C19H29N5O3/c25-17(14-24-19(27)23-9-5-1-2-8-16(23)20-24)21-10-12-22(13-11-21)18(26)15-6-3-4-7-15/h15H,1-14H2
InChIKeyIYWWJKZPPLVWPR-UHFFFAOYSA-N
XLogP0.63
TPSA80.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-oxoethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-oxoethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one?
The IUPAC name of 2-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-oxoethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one (CID 38392490) is 2-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-oxoethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one.
What is the SMILES notation for 2-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-oxoethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one?
The canonical SMILES for 2-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-oxoethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one is O=C(Cn1nc2n(c1=O)CCCCC2)N1CCN(C(=O)C2CCCC2)CC1.
What is the InChIKey of 2-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-oxoethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one?
The InChIKey is IYWWJKZPPLVWPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O3/c25-17(14-24-19(27)23-9-5-1-2-8-16(23)20-24)21-10-12-22(13-11-21)18(26)15-6-3-4-7-15/h15H,1-14H2.
What are the key properties of 2-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-oxoethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one?
2-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-oxoethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one has a molecular weight of 375.47 g/mol, XLogP of 0.63, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-oxoethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one is sourced from PubChem (CID 38392490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).