1-[1-[4-(5-pyrrolidin-1-ylpentylsulfanyl)benzoyl]piperidin-4-yl]-3,4-dihydroquinolin-2-one

C30H39N3O2S — CID 19090016

IUPAC1-[1-[4-(5-pyrrolidin-1-ylpentylsulfanyl)benzoyl]piperidin-4-yl]-3,4-dihydroquinolin-2-one
SMILESO=C(c1ccc(SCCCCCN2CCCC2)cc1)N1CCC(N2C(=O)CCc3ccccc32)CC1
InChIInChI=1S/C30H39N3O2S/c34-29-15-12-24-8-2-3-9-28(24)33(29)26-16-21-32(22-17-26)30(35)25-10-13-27(14-11-25)36-23-7-1-4-18-31-19-5-6-20-31/h2-3,8-11,13-14,26H,1,4-7,12,15-23H2
InChIKeySVOLLPQVOSQNJS-UHFFFAOYSA-N
MW505.73 g/mol
LogP5.63
Rot. Bonds9

About 1-[1-[4-(5-pyrrolidin-1-ylpentylsulfanyl)benzoyl]piperidin-4-yl]-3,4-dihydroquinolin-2-one

1-[1-[4-(5-pyrrolidin-1-ylpentylsulfanyl)benzoyl]piperidin-4-yl]-3,4-dihydroquinolin-2-one (PubChem CID 19090016) has the molecular formula C30H39N3O2S and a molecular weight of 505.73 g/mol. Its IUPAC name is 1-[1-[4-(5-pyrrolidin-1-ylpentylsulfanyl)benzoyl]piperidin-4-yl]-3,4-dihydroquinolin-2-one.

Molecular Properties

Compound Name1-[1-[4-(5-pyrrolidin-1-ylpentylsulfanyl)benzoyl]piperidin-4-yl]-3,4-dihydroquinolin-2-one
PubChem CID19090016
Molecular FormulaC30H39N3O2S
Molecular Weight505.73 g/mol
Exact Mass505.28
IUPAC Name1-[1-[4-(5-pyrrolidin-1-ylpentylsulfanyl)benzoyl]piperidin-4-yl]-3,4-dihydroquinolin-2-one
SMILESO=C(c1ccc(SCCCCCN2CCCC2)cc1)N1CCC(N2C(=O)CCc3ccccc32)CC1
InChIInChI=1S/C30H39N3O2S/c34-29-15-12-24-8-2-3-9-28(24)33(29)26-16-21-32(22-17-26)30(35)25-10-13-27(14-11-25)36-23-7-1-4-18-31-19-5-6-20-31/h2-3,8-11,13-14,26H,1,4-7,12,15-23H2
InChIKeySVOLLPQVOSQNJS-UHFFFAOYSA-N
XLogP5.63
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.73
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-[1-[4-(5-pyrrolidin-1-ylpentylsulfanyl)benzoyl]piperidin-4-yl]-3,4-dihydroquinolin-2-one?
The IUPAC name of 1-[1-[4-(5-pyrrolidin-1-ylpentylsulfanyl)benzoyl]piperidin-4-yl]-3,4-dihydroquinolin-2-one (CID 19090016) is 1-[1-[4-(5-pyrrolidin-1-ylpentylsulfanyl)benzoyl]piperidin-4-yl]-3,4-dihydroquinolin-2-one.
What is the SMILES notation for 1-[1-[4-(5-pyrrolidin-1-ylpentylsulfanyl)benzoyl]piperidin-4-yl]-3,4-dihydroquinolin-2-one?
The canonical SMILES for 1-[1-[4-(5-pyrrolidin-1-ylpentylsulfanyl)benzoyl]piperidin-4-yl]-3,4-dihydroquinolin-2-one is O=C(c1ccc(SCCCCCN2CCCC2)cc1)N1CCC(N2C(=O)CCc3ccccc32)CC1.
What is the InChIKey of 1-[1-[4-(5-pyrrolidin-1-ylpentylsulfanyl)benzoyl]piperidin-4-yl]-3,4-dihydroquinolin-2-one?
The InChIKey is SVOLLPQVOSQNJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3O2S/c34-29-15-12-24-8-2-3-9-28(24)33(29)26-16-21-32(22-17-26)30(35)25-10-13-27(14-11-25)36-23-7-1-4-18-31-19-5-6-20-31/h2-3,8-11,13-14,26H,1,4-7,12,15-23H2.
What are the key properties of 1-[1-[4-(5-pyrrolidin-1-ylpentylsulfanyl)benzoyl]piperidin-4-yl]-3,4-dihydroquinolin-2-one?
1-[1-[4-(5-pyrrolidin-1-ylpentylsulfanyl)benzoyl]piperidin-4-yl]-3,4-dihydroquinolin-2-one has a molecular weight of 505.73 g/mol, XLogP of 5.63, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-(5-pyrrolidin-1-ylpentylsulfanyl)benzoyl]piperidin-4-yl]-3,4-dihydroquinolin-2-one is sourced from PubChem (CID 19090016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).