8-methyl-5-[3-[4-(quinoline-2-carbonyl)piperazin-1-yl]propoxy]-3,4-dihydro-1H-quinolin-2-one

C27H30N4O3 — CID 23291101

IUPAC8-methyl-5-[3-[4-(quinoline-2-carbonyl)piperazin-1-yl]propoxy]-3,4-dihydro-1H-quinolin-2-one
SMILESCc1ccc(OCCCN2CCN(C(=O)c3ccc4ccccc4n3)CC2)c2c1NC(=O)CC2
InChIInChI=1S/C27H30N4O3/c1-19-7-11-24(21-9-12-25(32)29-26(19)21)34-18-4-13-30-14-16-31(17-15-30)27(33)23-10-8-20-5-2-3-6-22(20)28-23/h2-3,5-8,10-11H,4,9,12-18H2,1H3,(H,29,32)
InChIKeyFHNOOAWASPANID-UHFFFAOYSA-N
MW458.56 g/mol
LogP3.65
Rot. Bonds6

About 8-methyl-5-[3-[4-(quinoline-2-carbonyl)piperazin-1-yl]propoxy]-3,4-dihydro-1H-quinolin-2-one

8-methyl-5-[3-[4-(quinoline-2-carbonyl)piperazin-1-yl]propoxy]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 23291101) has the molecular formula C27H30N4O3 and a molecular weight of 458.56 g/mol. Its IUPAC name is 8-methyl-5-[3-[4-(quinoline-2-carbonyl)piperazin-1-yl]propoxy]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name8-methyl-5-[3-[4-(quinoline-2-carbonyl)piperazin-1-yl]propoxy]-3,4-dihydro-1H-quinolin-2-one
PubChem CID23291101
Molecular FormulaC27H30N4O3
Molecular Weight458.56 g/mol
Exact Mass458.23
IUPAC Name8-methyl-5-[3-[4-(quinoline-2-carbonyl)piperazin-1-yl]propoxy]-3,4-dihydro-1H-quinolin-2-one
SMILESCc1ccc(OCCCN2CCN(C(=O)c3ccc4ccccc4n3)CC2)c2c1NC(=O)CC2
InChIInChI=1S/C27H30N4O3/c1-19-7-11-24(21-9-12-25(32)29-26(19)21)34-18-4-13-30-14-16-31(17-15-30)27(33)23-10-8-20-5-2-3-6-22(20)28-23/h2-3,5-8,10-11H,4,9,12-18H2,1H3,(H,29,32)
InChIKeyFHNOOAWASPANID-UHFFFAOYSA-N
XLogP3.65
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-5-[3-[4-(quinoline-2-carbonyl)piperazin-1-yl]propoxy]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 8-methyl-5-[3-[4-(quinoline-2-carbonyl)piperazin-1-yl]propoxy]-3,4-dihydro-1H-quinolin-2-one (CID 23291101) is 8-methyl-5-[3-[4-(quinoline-2-carbonyl)piperazin-1-yl]propoxy]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 8-methyl-5-[3-[4-(quinoline-2-carbonyl)piperazin-1-yl]propoxy]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 8-methyl-5-[3-[4-(quinoline-2-carbonyl)piperazin-1-yl]propoxy]-3,4-dihydro-1H-quinolin-2-one is Cc1ccc(OCCCN2CCN(C(=O)c3ccc4ccccc4n3)CC2)c2c1NC(=O)CC2.
What is the InChIKey of 8-methyl-5-[3-[4-(quinoline-2-carbonyl)piperazin-1-yl]propoxy]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is FHNOOAWASPANID-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3/c1-19-7-11-24(21-9-12-25(32)29-26(19)21)34-18-4-13-30-14-16-31(17-15-30)27(33)23-10-8-20-5-2-3-6-22(20)28-23/h2-3,5-8,10-11H,4,9,12-18H2,1H3,(H,29,32).
What are the key properties of 8-methyl-5-[3-[4-(quinoline-2-carbonyl)piperazin-1-yl]propoxy]-3,4-dihydro-1H-quinolin-2-one?
8-methyl-5-[3-[4-(quinoline-2-carbonyl)piperazin-1-yl]propoxy]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 458.56 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-5-[3-[4-(quinoline-2-carbonyl)piperazin-1-yl]propoxy]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 23291101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).