3-amino-2-[4-[4-(3,4-dimethylquinolin-2-yl)piperazin-1-yl]butyl]-5,6,7,8-tetrahydroquinazolin-4-one

C27H36N6O — CID 23155840

IUPAC3-amino-2-[4-[4-(3,4-dimethylquinolin-2-yl)piperazin-1-yl]butyl]-5,6,7,8-tetrahydroquinazolin-4-one
SMILESCc1c(N2CCN(CCCCc3nc4c(c(=O)n3N)CCCC4)CC2)nc2ccccc2c1C
InChIInChI=1S/C27H36N6O/c1-19-20(2)26(30-23-11-5-3-9-21(19)23)32-17-15-31(16-18-32)14-8-7-13-25-29-24-12-6-4-10-22(24)27(34)33(25)28/h3,5,9,11H,4,6-8,10,12-18,28H2,1-2H3
InChIKeyZRMKLDGEAIPBEE-UHFFFAOYSA-N
MW460.63 g/mol
LogP3.15
Rot. Bonds6

About 3-amino-2-[4-[4-(3,4-dimethylquinolin-2-yl)piperazin-1-yl]butyl]-5,6,7,8-tetrahydroquinazolin-4-one

3-amino-2-[4-[4-(3,4-dimethylquinolin-2-yl)piperazin-1-yl]butyl]-5,6,7,8-tetrahydroquinazolin-4-one (PubChem CID 23155840) has the molecular formula C27H36N6O and a molecular weight of 460.63 g/mol. Its IUPAC name is 3-amino-2-[4-[4-(3,4-dimethylquinolin-2-yl)piperazin-1-yl]butyl]-5,6,7,8-tetrahydroquinazolin-4-one.

Molecular Properties

Compound Name3-amino-2-[4-[4-(3,4-dimethylquinolin-2-yl)piperazin-1-yl]butyl]-5,6,7,8-tetrahydroquinazolin-4-one
PubChem CID23155840
Molecular FormulaC27H36N6O
Molecular Weight460.63 g/mol
Exact Mass460.30
IUPAC Name3-amino-2-[4-[4-(3,4-dimethylquinolin-2-yl)piperazin-1-yl]butyl]-5,6,7,8-tetrahydroquinazolin-4-one
SMILESCc1c(N2CCN(CCCCc3nc4c(c(=O)n3N)CCCC4)CC2)nc2ccccc2c1C
InChIInChI=1S/C27H36N6O/c1-19-20(2)26(30-23-11-5-3-9-21(19)23)32-17-15-31(16-18-32)14-8-7-13-25-29-24-12-6-4-10-22(24)27(34)33(25)28/h3,5,9,11H,4,6-8,10,12-18,28H2,1-2H3
InChIKeyZRMKLDGEAIPBEE-UHFFFAOYSA-N
XLogP3.15
TPSA80.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.63
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 3-amino-2-[4-[4-(3,4-dimethylquinolin-2-yl)piperazin-1-yl]butyl]-5,6,7,8-tetrahydroquinazolin-4-one?
The IUPAC name of 3-amino-2-[4-[4-(3,4-dimethylquinolin-2-yl)piperazin-1-yl]butyl]-5,6,7,8-tetrahydroquinazolin-4-one (CID 23155840) is 3-amino-2-[4-[4-(3,4-dimethylquinolin-2-yl)piperazin-1-yl]butyl]-5,6,7,8-tetrahydroquinazolin-4-one.
What is the SMILES notation for 3-amino-2-[4-[4-(3,4-dimethylquinolin-2-yl)piperazin-1-yl]butyl]-5,6,7,8-tetrahydroquinazolin-4-one?
The canonical SMILES for 3-amino-2-[4-[4-(3,4-dimethylquinolin-2-yl)piperazin-1-yl]butyl]-5,6,7,8-tetrahydroquinazolin-4-one is Cc1c(N2CCN(CCCCc3nc4c(c(=O)n3N)CCCC4)CC2)nc2ccccc2c1C.
What is the InChIKey of 3-amino-2-[4-[4-(3,4-dimethylquinolin-2-yl)piperazin-1-yl]butyl]-5,6,7,8-tetrahydroquinazolin-4-one?
The InChIKey is ZRMKLDGEAIPBEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6O/c1-19-20(2)26(30-23-11-5-3-9-21(19)23)32-17-15-31(16-18-32)14-8-7-13-25-29-24-12-6-4-10-22(24)27(34)33(25)28/h3,5,9,11H,4,6-8,10,12-18,28H2,1-2H3.
What are the key properties of 3-amino-2-[4-[4-(3,4-dimethylquinolin-2-yl)piperazin-1-yl]butyl]-5,6,7,8-tetrahydroquinazolin-4-one?
3-amino-2-[4-[4-(3,4-dimethylquinolin-2-yl)piperazin-1-yl]butyl]-5,6,7,8-tetrahydroquinazolin-4-one has a molecular weight of 460.63 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[4-[4-(3,4-dimethylquinolin-2-yl)piperazin-1-yl]butyl]-5,6,7,8-tetrahydroquinazolin-4-one is sourced from PubChem (CID 23155840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).