3-amino-2-[3-(4-quinolin-2-ylpiperazin-1-yl)propylsulfanyl]-5,6,7,8-tetrahydroquinazolin-4-one

C24H30N6OS — CID 23155625

IUPAC3-amino-2-[3-(4-quinolin-2-ylpiperazin-1-yl)propylsulfanyl]-5,6,7,8-tetrahydroquinazolin-4-one
SMILESNn1c(SCCCN2CCN(c3ccc4ccccc4n3)CC2)nc2c(c1=O)CCCC2
InChIInChI=1S/C24H30N6OS/c25-30-23(31)19-7-2-4-9-21(19)27-24(30)32-17-5-12-28-13-15-29(16-14-28)22-11-10-18-6-1-3-8-20(18)26-22/h1,3,6,8,10-11H,2,4-5,7,9,12-17,25H2
InChIKeyOJNSMLDRVFFVJN-UHFFFAOYSA-N
MW450.61 g/mol
LogP2.69
Rot. Bonds6

About 3-amino-2-[3-(4-quinolin-2-ylpiperazin-1-yl)propylsulfanyl]-5,6,7,8-tetrahydroquinazolin-4-one

3-amino-2-[3-(4-quinolin-2-ylpiperazin-1-yl)propylsulfanyl]-5,6,7,8-tetrahydroquinazolin-4-one (PubChem CID 23155625) has the molecular formula C24H30N6OS and a molecular weight of 450.61 g/mol. Its IUPAC name is 3-amino-2-[3-(4-quinolin-2-ylpiperazin-1-yl)propylsulfanyl]-5,6,7,8-tetrahydroquinazolin-4-one.

Molecular Properties

Compound Name3-amino-2-[3-(4-quinolin-2-ylpiperazin-1-yl)propylsulfanyl]-5,6,7,8-tetrahydroquinazolin-4-one
PubChem CID23155625
Molecular FormulaC24H30N6OS
Molecular Weight450.61 g/mol
Exact Mass450.22
IUPAC Name3-amino-2-[3-(4-quinolin-2-ylpiperazin-1-yl)propylsulfanyl]-5,6,7,8-tetrahydroquinazolin-4-one
SMILESNn1c(SCCCN2CCN(c3ccc4ccccc4n3)CC2)nc2c(c1=O)CCCC2
InChIInChI=1S/C24H30N6OS/c25-30-23(31)19-7-2-4-9-21(19)27-24(30)32-17-5-12-28-13-15-29(16-14-28)22-11-10-18-6-1-3-8-20(18)26-22/h1,3,6,8,10-11H,2,4-5,7,9,12-17,25H2
InChIKeyOJNSMLDRVFFVJN-UHFFFAOYSA-N
XLogP2.69
TPSA80.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.61
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-amino-2-[3-(4-quinolin-2-ylpiperazin-1-yl)propylsulfanyl]-5,6,7,8-tetrahydroquinazolin-4-one with MolForge

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Launch Full Analysis

Related Compounds

Tzb-30878
CID 11430418
3-Amino-2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]-5,6,7-trihydro-3h-cyclopenta[d]pyrimidin-4-one
CID 23155834
3-Amino-2-[3-(4-quinolin-2-ylpiperazin-1-yl)propylsulfanyl]pyrido[2,3-d]pyrimidin-4-one
CID 23155948
3-Amino-2-[3-(4-quinolin-2-ylpiperazin-1-yl)propylsulfanyl]pyrido[3,2-d]pyrimidin-4-one
CID 23155951
5,5-Dimethyl-3-[4-[1-(2-quinolinyl)-4-piperazinyl]butyl]-4-thiazolidinone
CID 10597030
3-[4-[1-(2-Quinolinyl)-4-piperazinyl]butyl]-4-thiazolidinone
CID 10619179
3-amino-5,6-dimethyl-2-[3-(4-quinolin-2-ylpiperazin-1-yl)-propylthio]-3H-thieno[2,3-d]pyrimidin-4-one
CID 11190823
3-Amino-5,6-dimethyl-2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]-3h-thieno[2,3-d]pyrimidin-4-one
CID 11213399
3-Amino-6-fluoro-2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]-3Hquinazolin-4-one
CID 11305391
3-Amino-2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]-5,6,7,8,9-pentahydro-3h-cyclohepta[d]pyrimidin-4-one
CID 11328306
TJ5Ved6U7A
CID 11339853
3-Amino-6-methyl-2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]-3Hquinazolin-4-one
CID 11374124

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[3-(4-quinolin-2-ylpiperazin-1-yl)propylsulfanyl]-5,6,7,8-tetrahydroquinazolin-4-one?
The IUPAC name of 3-amino-2-[3-(4-quinolin-2-ylpiperazin-1-yl)propylsulfanyl]-5,6,7,8-tetrahydroquinazolin-4-one (CID 23155625) is 3-amino-2-[3-(4-quinolin-2-ylpiperazin-1-yl)propylsulfanyl]-5,6,7,8-tetrahydroquinazolin-4-one.
What is the SMILES notation for 3-amino-2-[3-(4-quinolin-2-ylpiperazin-1-yl)propylsulfanyl]-5,6,7,8-tetrahydroquinazolin-4-one?
The canonical SMILES for 3-amino-2-[3-(4-quinolin-2-ylpiperazin-1-yl)propylsulfanyl]-5,6,7,8-tetrahydroquinazolin-4-one is Nn1c(SCCCN2CCN(c3ccc4ccccc4n3)CC2)nc2c(c1=O)CCCC2.
What is the InChIKey of 3-amino-2-[3-(4-quinolin-2-ylpiperazin-1-yl)propylsulfanyl]-5,6,7,8-tetrahydroquinazolin-4-one?
The InChIKey is OJNSMLDRVFFVJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6OS/c25-30-23(31)19-7-2-4-9-21(19)27-24(30)32-17-5-12-28-13-15-29(16-14-28)22-11-10-18-6-1-3-8-20(18)26-22/h1,3,6,8,10-11H,2,4-5,7,9,12-17,25H2.
What are the key properties of 3-amino-2-[3-(4-quinolin-2-ylpiperazin-1-yl)propylsulfanyl]-5,6,7,8-tetrahydroquinazolin-4-one?
3-amino-2-[3-(4-quinolin-2-ylpiperazin-1-yl)propylsulfanyl]-5,6,7,8-tetrahydroquinazolin-4-one has a molecular weight of 450.61 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[3-(4-quinolin-2-ylpiperazin-1-yl)propylsulfanyl]-5,6,7,8-tetrahydroquinazolin-4-one is sourced from PubChem (CID 23155625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).