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

C26H34N6O — CID 11476372

IUPAC3-amino-6-methyl-2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]-5,6,7,8-tetrahydroquinazolin-4-one
SMILESCC1CCc2nc(CCCCN3CCN(c4ccc5ccccc5n4)CC3)n(N)c(=O)c2C1
InChIInChI=1S/C26H34N6O/c1-19-9-11-23-21(18-19)26(33)32(27)25(29-23)8-4-5-13-30-14-16-31(17-15-30)24-12-10-20-6-2-3-7-22(20)28-24/h2-3,6-7,10,12,19H,4-5,8-9,11,13-18,27H2,1H3
InChIKeyGERBCOZLRREKHD-UHFFFAOYSA-N
MW446.60 g/mol
LogP2.78
Rot. Bonds6

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

3-amino-6-methyl-2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]-5,6,7,8-tetrahydroquinazolin-4-one (PubChem CID 11476372) has the molecular formula C26H34N6O and a molecular weight of 446.60 g/mol. Its IUPAC name is 3-amino-6-methyl-2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]-5,6,7,8-tetrahydroquinazolin-4-one.

Molecular Properties

Compound Name3-amino-6-methyl-2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]-5,6,7,8-tetrahydroquinazolin-4-one
PubChem CID11476372
Molecular FormulaC26H34N6O
Molecular Weight446.60 g/mol
Exact Mass446.28
IUPAC Name3-amino-6-methyl-2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]-5,6,7,8-tetrahydroquinazolin-4-one
SMILESCC1CCc2nc(CCCCN3CCN(c4ccc5ccccc5n4)CC3)n(N)c(=O)c2C1
InChIInChI=1S/C26H34N6O/c1-19-9-11-23-21(18-19)26(33)32(27)25(29-23)8-4-5-13-30-14-16-31(17-15-30)24-12-10-20-6-2-3-7-22(20)28-24/h2-3,6-7,10,12,19H,4-5,8-9,11,13-18,27H2,1H3
InChIKeyGERBCOZLRREKHD-UHFFFAOYSA-N
XLogP2.78
TPSA80.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.60
LogP ≤ 52.78
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-6-methyl-2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]-5,6,7,8-tetrahydroquinazolin-4-one?
The IUPAC name of 3-amino-6-methyl-2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]-5,6,7,8-tetrahydroquinazolin-4-one (CID 11476372) is 3-amino-6-methyl-2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]-5,6,7,8-tetrahydroquinazolin-4-one.
What is the SMILES notation for 3-amino-6-methyl-2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]-5,6,7,8-tetrahydroquinazolin-4-one?
The canonical SMILES for 3-amino-6-methyl-2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]-5,6,7,8-tetrahydroquinazolin-4-one is CC1CCc2nc(CCCCN3CCN(c4ccc5ccccc5n4)CC3)n(N)c(=O)c2C1.
What is the InChIKey of 3-amino-6-methyl-2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]-5,6,7,8-tetrahydroquinazolin-4-one?
The InChIKey is GERBCOZLRREKHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O/c1-19-9-11-23-21(18-19)26(33)32(27)25(29-23)8-4-5-13-30-14-16-31(17-15-30)24-12-10-20-6-2-3-7-22(20)28-24/h2-3,6-7,10,12,19H,4-5,8-9,11,13-18,27H2,1H3.
What are the key properties of 3-amino-6-methyl-2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]-5,6,7,8-tetrahydroquinazolin-4-one?
3-amino-6-methyl-2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]-5,6,7,8-tetrahydroquinazolin-4-one has a molecular weight of 446.60 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-methyl-2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]-5,6,7,8-tetrahydroquinazolin-4-one is sourced from PubChem (CID 11476372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).