2-methyl-5-[8-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]octyl]-3H-quinazolin-4-one

C27H43N5O — CID 175937880

IUPAC2-methyl-5-[8-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]octyl]-3H-quinazolin-4-one
SMILESCc1nc2cccc(CCCCCCCCN3CCC(N4CCN(C)CC4)CC3)c2c(=O)[nH]1
InChIInChI=1S/C27H43N5O/c1-22-28-25-12-9-11-23(26(25)27(33)29-22)10-7-5-3-4-6-8-15-31-16-13-24(14-17-31)32-20-18-30(2)19-21-32/h9,11-12,24H,3-8,10,13-21H2,1-2H3,(H,28,29,33)
InChIKeyZZADNXWTTCEWEQ-UHFFFAOYSA-N
MW453.68 g/mol
LogP3.83
Rot. Bonds10

About 2-methyl-5-[8-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]octyl]-3H-quinazolin-4-one

2-methyl-5-[8-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]octyl]-3H-quinazolin-4-one (PubChem CID 175937880) has the molecular formula C27H43N5O and a molecular weight of 453.68 g/mol. Its IUPAC name is 2-methyl-5-[8-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]octyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-methyl-5-[8-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]octyl]-3H-quinazolin-4-one
PubChem CID175937880
Molecular FormulaC27H43N5O
Molecular Weight453.68 g/mol
Exact Mass453.35
IUPAC Name2-methyl-5-[8-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]octyl]-3H-quinazolin-4-one
SMILESCc1nc2cccc(CCCCCCCCN3CCC(N4CCN(C)CC4)CC3)c2c(=O)[nH]1
InChIInChI=1S/C27H43N5O/c1-22-28-25-12-9-11-23(26(25)27(33)29-22)10-7-5-3-4-6-8-15-31-16-13-24(14-17-31)32-20-18-30(2)19-21-32/h9,11-12,24H,3-8,10,13-21H2,1-2H3,(H,28,29,33)
InChIKeyZZADNXWTTCEWEQ-UHFFFAOYSA-N
XLogP3.83
TPSA55.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.68
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-methyl-5-[8-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]octyl]-3H-quinazolin-4-one with MolForge

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Related Compounds

(-)-6,7,7a,8-Tetrahydroquinazolino(3',2':1,6)pyrido(2,3-b)(1,4)benzodiazepine-9,16-dione
CID 130919
4(3H)-Quinazolinone, 2-((4-phenyl-1-piperazinyl)methyl)-
CID 135399488
2-{3-[4-phenyl-3,6-dihydro-1(2H)-pyridinyl]propyl}-4(3H)-quinazolinone
CID 135440318
4(3H)-Quinazolinone, 2-((4-methyl-1-piperazinyl)methyl)-
CID 135481900
2-(3-Piperidin-1-yl-propyl)-3H-quinazolin-4-one
CID 135508369
2-methyl-N-(11-oxo-6,8,9,11-tetrahydro-7H-pyrido[2,1-b]quinazolin-2-yl)benzamide
CID 24748024
2-[[4-(2-ethylbutanoyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135429226
{2-[(4,5-dihydro-1H-imidazol-2-ylmethyl)amino]phenyl}(1-piperidinyl)methanone
CID 22493231
2-(piperazin-1-ylmethyl)quinazolin-4(3H)-one
CID 135414585
2-[3-(1,4,5,6-Tetrahydro-2H-benzo[f]isoquinolin-3-yl)-propyl]-3H-quinazolin-4-one
CID 135443460
2-(3-(4-phenylpiperidin-1-yl)propyl)quinazolin-4(3H)-one
CID 135495119
2-[3-(4-Phenyl-piperazin-1-yl)-propyl]-3H-quinazolin-4-one
CID 135496179

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[8-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]octyl]-3H-quinazolin-4-one?
The IUPAC name of 2-methyl-5-[8-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]octyl]-3H-quinazolin-4-one (CID 175937880) is 2-methyl-5-[8-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]octyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-methyl-5-[8-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]octyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-methyl-5-[8-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]octyl]-3H-quinazolin-4-one is Cc1nc2cccc(CCCCCCCCN3CCC(N4CCN(C)CC4)CC3)c2c(=O)[nH]1.
What is the InChIKey of 2-methyl-5-[8-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]octyl]-3H-quinazolin-4-one?
The InChIKey is ZZADNXWTTCEWEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43N5O/c1-22-28-25-12-9-11-23(26(25)27(33)29-22)10-7-5-3-4-6-8-15-31-16-13-24(14-17-31)32-20-18-30(2)19-21-32/h9,11-12,24H,3-8,10,13-21H2,1-2H3,(H,28,29,33).
What are the key properties of 2-methyl-5-[8-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]octyl]-3H-quinazolin-4-one?
2-methyl-5-[8-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]octyl]-3H-quinazolin-4-one has a molecular weight of 453.68 g/mol, XLogP of 3.83, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[8-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]octyl]-3H-quinazolin-4-one is sourced from PubChem (CID 175937880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).