4-(4-benzylpiperazine-1-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one

C21H29N3O2 — CID 78273249

IUPAC4-(4-benzylpiperazine-1-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one
SMILESO=C1CC(C(=O)N2CCN(Cc3ccccc3)CC2)C2CCCCC2N1
InChIInChI=1S/C21H29N3O2/c25-20-14-18(17-8-4-5-9-19(17)22-20)21(26)24-12-10-23(11-13-24)15-16-6-2-1-3-7-16/h1-3,6-7,17-19H,4-5,8-15H2,(H,22,25)
InChIKeyDECDBWPIFSDPFZ-UHFFFAOYSA-N
MW355.48 g/mol
LogP2.03
Rot. Bonds3

About 4-(4-benzylpiperazine-1-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one

4-(4-benzylpiperazine-1-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one (PubChem CID 78273249) has the molecular formula C21H29N3O2 and a molecular weight of 355.48 g/mol. Its IUPAC name is 4-(4-benzylpiperazine-1-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one.

Molecular Properties

Compound Name4-(4-benzylpiperazine-1-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one
PubChem CID78273249
Molecular FormulaC21H29N3O2
Molecular Weight355.48 g/mol
Exact Mass355.23
IUPAC Name4-(4-benzylpiperazine-1-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one
SMILESO=C1CC(C(=O)N2CCN(Cc3ccccc3)CC2)C2CCCCC2N1
InChIInChI=1S/C21H29N3O2/c25-20-14-18(17-8-4-5-9-19(17)22-20)21(26)24-12-10-23(11-13-24)15-16-6-2-1-3-7-16/h1-3,6-7,17-19H,4-5,8-15H2,(H,22,25)
InChIKeyDECDBWPIFSDPFZ-UHFFFAOYSA-N
XLogP2.03
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-(4-benzylpiperazine-1-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(4-benzylpiperazine-1-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one?
The IUPAC name of 4-(4-benzylpiperazine-1-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one (CID 78273249) is 4-(4-benzylpiperazine-1-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one.
What is the SMILES notation for 4-(4-benzylpiperazine-1-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one?
The canonical SMILES for 4-(4-benzylpiperazine-1-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one is O=C1CC(C(=O)N2CCN(Cc3ccccc3)CC2)C2CCCCC2N1.
What is the InChIKey of 4-(4-benzylpiperazine-1-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one?
The InChIKey is DECDBWPIFSDPFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2/c25-20-14-18(17-8-4-5-9-19(17)22-20)21(26)24-12-10-23(11-13-24)15-16-6-2-1-3-7-16/h1-3,6-7,17-19H,4-5,8-15H2,(H,22,25).
What are the key properties of 4-(4-benzylpiperazine-1-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one?
4-(4-benzylpiperazine-1-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one has a molecular weight of 355.48 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzylpiperazine-1-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one is sourced from PubChem (CID 78273249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).