N-[(2-chlorophenyl)methyl]-5-[2,4-dioxo-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-4aH-quinazolin-1-ium-3-yl]pentanamide

C32H35ClN5O4+ — CID 73328961

IUPACN-[(2-chlorophenyl)methyl]-5-[2,4-dioxo-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-4aH-quinazolin-1-ium-3-yl]pentanamide
SMILESO=C(CCCCN1C(=O)C2C=CC=CC2=[N+](CC(=O)N2CCN(c3ccccc3)CC2)C1=O)NCc1ccccc1Cl
InChIInChI=1S/C32H34ClN5O4/c33-27-14-6-4-10-24(27)22-34-29(39)16-8-9-17-37-31(41)26-13-5-7-15-28(26)38(32(37)42)23-30(40)36-20-18-35(19-21-36)25-11-2-1-3-12-25/h1-7,10-15,26H,8-9,16-23H2/p+1
InChIKeyCZVMHHYLXIAPFS-UHFFFAOYSA-O
MW589.12 g/mol
LogP3.63
Rot. Bonds10

About N-[(2-chlorophenyl)methyl]-5-[2,4-dioxo-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-4aH-quinazolin-1-ium-3-yl]pentanamide

N-[(2-chlorophenyl)methyl]-5-[2,4-dioxo-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-4aH-quinazolin-1-ium-3-yl]pentanamide (PubChem CID 73328961) has the molecular formula C32H35ClN5O4+ and a molecular weight of 589.12 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-5-[2,4-dioxo-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-4aH-quinazolin-1-ium-3-yl]pentanamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-5-[2,4-dioxo-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-4aH-quinazolin-1-ium-3-yl]pentanamide
PubChem CID73328961
Molecular FormulaC32H35ClN5O4+
Molecular Weight589.12 g/mol
Exact Mass588.24
IUPAC NameN-[(2-chlorophenyl)methyl]-5-[2,4-dioxo-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-4aH-quinazolin-1-ium-3-yl]pentanamide
SMILESO=C(CCCCN1C(=O)C2C=CC=CC2=[N+](CC(=O)N2CCN(c3ccccc3)CC2)C1=O)NCc1ccccc1Cl
InChIInChI=1S/C32H34ClN5O4/c33-27-14-6-4-10-24(27)22-34-29(39)16-8-9-17-37-31(41)26-13-5-7-15-28(26)38(32(37)42)23-30(40)36-20-18-35(19-21-36)25-11-2-1-3-12-25/h1-7,10-15,26H,8-9,16-23H2/p+1
InChIKeyCZVMHHYLXIAPFS-UHFFFAOYSA-O
XLogP3.63
TPSA93.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.12
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-[2,4-dioxo-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-4aH-quinazolin-1-ium-3-yl]-N-(furan-2-ylmethyl)propanamide
CID 156592744
2-(3-butyl-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl)-N-[(2-chlorophenyl)methyl]acetamide
CID 75255928
N-[(2-chlorophenyl)methyl]-2-(4-pyrrolidin-1-ylphenyl)acetamide
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3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1-[(2-methylphenyl)methyl]-4aH-quinazolin-1-ium-2,4-dione
CID 75185727
N-[(2-chlorophenyl)methyl]-3-[4-(4-methylpiperazin-1-yl)anilino]propanamide
CID 109021431
1,6-bis(4-phenylpiperazin-1-yl)hexane-1,6-dione
CID 2933488
N-[(2-chlorophenyl)methyl]-3-pyrrolidin-1-ylpropanamide
CID 110688132
2-[4-(4-bromophenyl)piperazin-1-yl]-N-[(2-chlorophenyl)methyl]acetamide
CID 171336093
N-[(2-chlorophenyl)methyl]-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide
CID 98367184
3-chloro-N-[(2-chlorophenyl)methyl]propanamide
CID 17126907
N-[(2-methoxyphenyl)methyl]-6-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)hexanamide
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N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]pentanamide
CID 60608501

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-5-[2,4-dioxo-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-4aH-quinazolin-1-ium-3-yl]pentanamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-5-[2,4-dioxo-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-4aH-quinazolin-1-ium-3-yl]pentanamide (CID 73328961) is N-[(2-chlorophenyl)methyl]-5-[2,4-dioxo-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-4aH-quinazolin-1-ium-3-yl]pentanamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-5-[2,4-dioxo-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-4aH-quinazolin-1-ium-3-yl]pentanamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-5-[2,4-dioxo-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-4aH-quinazolin-1-ium-3-yl]pentanamide is O=C(CCCCN1C(=O)C2C=CC=CC2=[N+](CC(=O)N2CCN(c3ccccc3)CC2)C1=O)NCc1ccccc1Cl.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-5-[2,4-dioxo-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-4aH-quinazolin-1-ium-3-yl]pentanamide?
The InChIKey is CZVMHHYLXIAPFS-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H34ClN5O4/c33-27-14-6-4-10-24(27)22-34-29(39)16-8-9-17-37-31(41)26-13-5-7-15-28(26)38(32(37)42)23-30(40)36-20-18-35(19-21-36)25-11-2-1-3-12-25/h1-7,10-15,26H,8-9,16-23H2/p+1.
What are the key properties of N-[(2-chlorophenyl)methyl]-5-[2,4-dioxo-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-4aH-quinazolin-1-ium-3-yl]pentanamide?
N-[(2-chlorophenyl)methyl]-5-[2,4-dioxo-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-4aH-quinazolin-1-ium-3-yl]pentanamide has a molecular weight of 589.12 g/mol, XLogP of 3.63, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-5-[2,4-dioxo-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-4aH-quinazolin-1-ium-3-yl]pentanamide is sourced from PubChem (CID 73328961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).