2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one

C25H31N5O — CID 135600051

IUPAC2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
SMILESO=c1[nH]c(CCCCN2CCN(c3ccc4ccccc4n3)CC2)nc2c1CCCC2
InChIInChI=1S/C25H31N5O/c31-25-20-8-2-4-10-22(20)26-23(28-25)11-5-6-14-29-15-17-30(18-16-29)24-13-12-19-7-1-3-9-21(19)27-24/h1,3,7,9,12-13H,2,4-6,8,10-11,14-18H2,(H,26,28,31)
InChIKeyOHXKHPFEXVDLQZ-UHFFFAOYSA-N
MW417.56 g/mol
LogP3.34
Rot. Bonds6

About 2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one

2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one (PubChem CID 135600051) has the molecular formula C25H31N5O and a molecular weight of 417.56 g/mol. Its IUPAC name is 2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
PubChem CID135600051
Molecular FormulaC25H31N5O
Molecular Weight417.56 g/mol
Exact Mass417.25
IUPAC Name2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
SMILESO=c1[nH]c(CCCCN2CCN(c3ccc4ccccc4n3)CC2)nc2c1CCCC2
InChIInChI=1S/C25H31N5O/c31-25-20-8-2-4-10-22(20)26-23(28-25)11-5-6-14-29-15-17-30(18-16-29)24-13-12-19-7-1-3-9-21(19)27-24/h1,3,7,9,12-13H,2,4-6,8,10-11,14-18H2,(H,26,28,31)
InChIKeyOHXKHPFEXVDLQZ-UHFFFAOYSA-N
XLogP3.34
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.56
LogP ≤ 53.34
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 2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
The IUPAC name of 2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one (CID 135600051) is 2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one.
What is the SMILES notation for 2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
The canonical SMILES for 2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one is O=c1[nH]c(CCCCN2CCN(c3ccc4ccccc4n3)CC2)nc2c1CCCC2.
What is the InChIKey of 2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
The InChIKey is OHXKHPFEXVDLQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O/c31-25-20-8-2-4-10-22(20)26-23(28-25)11-5-6-14-29-15-17-30(18-16-29)24-13-12-19-7-1-3-9-21(19)27-24/h1,3,7,9,12-13H,2,4-6,8,10-11,14-18H2,(H,26,28,31).
What are the key properties of 2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one has a molecular weight of 417.56 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one is sourced from PubChem (CID 135600051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).