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'}

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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).