3-benzyl-7-chloro-2-[1-[[(Z)-2,5-diaminopent-1-enyl]-[1-(4-methylphenyl)ethyl]amino]-2-methylpropyl]quinazolin-4-one

C33H40ClN5O — CID 142831653

IUPAC3-benzyl-7-chloro-2-[1-[[(Z)-2,5-diaminopent-1-enyl]-[1-(4-methylphenyl)ethyl]amino]-2-methylpropyl]quinazolin-4-one
SMILESCc1ccc(C(C)N(/C=C(\N)CCCN)C(c2nc3cc(Cl)ccc3c(=O)n2Cc2ccccc2)C(C)C)cc1
InChIInChI=1S/C33H40ClN5O/c1-22(2)31(38(21-28(36)11-8-18-35)24(4)26-14-12-23(3)13-15-26)32-37-30-19-27(34)16-17-29(30)33(40)39(32)20-25-9-6-5-7-10-25/h5-7,9-10,12-17,19,21-22,24,31H,8,11,18,20,35-36H2,1-4H3/b28-21-
InChIKeyVSITYSRYSLSAOQ-HFTWOUSFSA-N
MW558.17 g/mol
LogP6.71
Rot. Bonds11

About 3-benzyl-7-chloro-2-[1-[[(Z)-2,5-diaminopent-1-enyl]-[1-(4-methylphenyl)ethyl]amino]-2-methylpropyl]quinazolin-4-one

3-benzyl-7-chloro-2-[1-[[(Z)-2,5-diaminopent-1-enyl]-[1-(4-methylphenyl)ethyl]amino]-2-methylpropyl]quinazolin-4-one (PubChem CID 142831653) has the molecular formula C33H40ClN5O and a molecular weight of 558.17 g/mol. Its IUPAC name is 3-benzyl-7-chloro-2-[1-[[(Z)-2,5-diaminopent-1-enyl]-[1-(4-methylphenyl)ethyl]amino]-2-methylpropyl]quinazolin-4-one.

Molecular Properties

Compound Name3-benzyl-7-chloro-2-[1-[[(Z)-2,5-diaminopent-1-enyl]-[1-(4-methylphenyl)ethyl]amino]-2-methylpropyl]quinazolin-4-one
PubChem CID142831653
Molecular FormulaC33H40ClN5O
Molecular Weight558.17 g/mol
Exact Mass557.29
IUPAC Name3-benzyl-7-chloro-2-[1-[[(Z)-2,5-diaminopent-1-enyl]-[1-(4-methylphenyl)ethyl]amino]-2-methylpropyl]quinazolin-4-one
SMILESCc1ccc(C(C)N(/C=C(\N)CCCN)C(c2nc3cc(Cl)ccc3c(=O)n2Cc2ccccc2)C(C)C)cc1
InChIInChI=1S/C33H40ClN5O/c1-22(2)31(38(21-28(36)11-8-18-35)24(4)26-14-12-23(3)13-15-26)32-37-30-19-27(34)16-17-29(30)33(40)39(32)20-25-9-6-5-7-10-25/h5-7,9-10,12-17,19,21-22,24,31H,8,11,18,20,35-36H2,1-4H3/b28-21-
InChIKeyVSITYSRYSLSAOQ-HFTWOUSFSA-N
XLogP6.71
TPSA90.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.17
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-7-chloro-2-[1-[[(Z)-2,5-diaminopent-1-enyl]-[1-(4-methylphenyl)ethyl]amino]-2-methylpropyl]quinazolin-4-one?
The IUPAC name of 3-benzyl-7-chloro-2-[1-[[(Z)-2,5-diaminopent-1-enyl]-[1-(4-methylphenyl)ethyl]amino]-2-methylpropyl]quinazolin-4-one (CID 142831653) is 3-benzyl-7-chloro-2-[1-[[(Z)-2,5-diaminopent-1-enyl]-[1-(4-methylphenyl)ethyl]amino]-2-methylpropyl]quinazolin-4-one.
What is the SMILES notation for 3-benzyl-7-chloro-2-[1-[[(Z)-2,5-diaminopent-1-enyl]-[1-(4-methylphenyl)ethyl]amino]-2-methylpropyl]quinazolin-4-one?
The canonical SMILES for 3-benzyl-7-chloro-2-[1-[[(Z)-2,5-diaminopent-1-enyl]-[1-(4-methylphenyl)ethyl]amino]-2-methylpropyl]quinazolin-4-one is Cc1ccc(C(C)N(/C=C(\N)CCCN)C(c2nc3cc(Cl)ccc3c(=O)n2Cc2ccccc2)C(C)C)cc1.
What is the InChIKey of 3-benzyl-7-chloro-2-[1-[[(Z)-2,5-diaminopent-1-enyl]-[1-(4-methylphenyl)ethyl]amino]-2-methylpropyl]quinazolin-4-one?
The InChIKey is VSITYSRYSLSAOQ-HFTWOUSFSA-N. The full InChI is InChI=1S/C33H40ClN5O/c1-22(2)31(38(21-28(36)11-8-18-35)24(4)26-14-12-23(3)13-15-26)32-37-30-19-27(34)16-17-29(30)33(40)39(32)20-25-9-6-5-7-10-25/h5-7,9-10,12-17,19,21-22,24,31H,8,11,18,20,35-36H2,1-4H3/b28-21-.
What are the key properties of 3-benzyl-7-chloro-2-[1-[[(Z)-2,5-diaminopent-1-enyl]-[1-(4-methylphenyl)ethyl]amino]-2-methylpropyl]quinazolin-4-one?
3-benzyl-7-chloro-2-[1-[[(Z)-2,5-diaminopent-1-enyl]-[1-(4-methylphenyl)ethyl]amino]-2-methylpropyl]quinazolin-4-one has a molecular weight of 558.17 g/mol, XLogP of 6.71, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-7-chloro-2-[1-[[(Z)-2,5-diaminopent-1-enyl]-[1-(4-methylphenyl)ethyl]amino]-2-methylpropyl]quinazolin-4-one is sourced from PubChem (CID 142831653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).