N-[[3-(2-hydroxypiperidin-3-yl)-2-methyl-4-oxoquinazolin-5-yl]methyl]-4-iodobenzamide

C22H23IN4O3 — CID 143651514

IUPACN-[[3-(2-hydroxypiperidin-3-yl)-2-methyl-4-oxoquinazolin-5-yl]methyl]-4-iodobenzamide
SMILESCc1nc2cccc(CNC(=O)c3ccc(I)cc3)c2c(=O)n1C1CCCNC1O
InChIInChI=1S/C22H23IN4O3/c1-13-26-17-5-2-4-15(12-25-20(28)14-7-9-16(23)10-8-14)19(17)22(30)27(13)18-6-3-11-24-21(18)29/h2,4-5,7-10,18,21,24,29H,3,6,11-12H2,1H3,(H,25,28)
InChIKeyGXLDQXAIKWRZJH-UHFFFAOYSA-N
MW518.36 g/mol
LogP2.48
Rot. Bonds4

About N-[[3-(2-hydroxypiperidin-3-yl)-2-methyl-4-oxoquinazolin-5-yl]methyl]-4-iodobenzamide

N-[[3-(2-hydroxypiperidin-3-yl)-2-methyl-4-oxoquinazolin-5-yl]methyl]-4-iodobenzamide (PubChem CID 143651514) has the molecular formula C22H23IN4O3 and a molecular weight of 518.36 g/mol. Its IUPAC name is N-[[3-(2-hydroxypiperidin-3-yl)-2-methyl-4-oxoquinazolin-5-yl]methyl]-4-iodobenzamide.

Molecular Properties

Compound NameN-[[3-(2-hydroxypiperidin-3-yl)-2-methyl-4-oxoquinazolin-5-yl]methyl]-4-iodobenzamide
PubChem CID143651514
Molecular FormulaC22H23IN4O3
Molecular Weight518.36 g/mol
Exact Mass518.08
IUPAC NameN-[[3-(2-hydroxypiperidin-3-yl)-2-methyl-4-oxoquinazolin-5-yl]methyl]-4-iodobenzamide
SMILESCc1nc2cccc(CNC(=O)c3ccc(I)cc3)c2c(=O)n1C1CCCNC1O
InChIInChI=1S/C22H23IN4O3/c1-13-26-17-5-2-4-15(12-25-20(28)14-7-9-16(23)10-8-14)19(17)22(30)27(13)18-6-3-11-24-21(18)29/h2,4-5,7-10,18,21,24,29H,3,6,11-12H2,1H3,(H,25,28)
InChIKeyGXLDQXAIKWRZJH-UHFFFAOYSA-N
XLogP2.48
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.36
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(2s)-1-Hydroxy-3-Phenylpropan-2-Yl]-3-(4-Oxo-3,4-Dihydroquinazolin-2-Yl)propanamide
CID 135566842
3-(2-Methoxyethyl)-2-(1-piperazin-1-ylbutyl)quinazolin-4-one
CID 148372331
N-[[6-(hydroxymethyl)piperidin-2-yl]methyl]-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide
CID 162763993
N-[(2s)-1-Hydroxybutan-2-Yl]-3-(4-Oxo-3,4-Dihydroquinazolin-2-Yl)propanamide
CID 135566845
3-(2-Methoxyethyl)-2-(1-piperazin-1-ylpropyl)quinazolin-4-one
CID 3250873
4-[4-(3,4-dimethylphenyl)piperazin-1-yl]-N-[(4-oxo-3-phenylquinazolin-2-yl)methyl]butanamide
CID 44452196
4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-[(4-oxo-3-phenylquinazolin-2-yl)methyl]butanamide
CID 44452222
3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-[(4-oxo-3-phenylquinazolin-2-yl)methyl]propanamide
CID 44452305
2-[1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]propyl]-3-(2-methoxyethyl)quinazolin-4-one
CID 164616780
2-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-1H-quinazolin-4-one
CID 135535677
(2e)-N-[(2s)-1-Hydroxy-3-Phenylpropan-2-Yl]-3-(4-Oxo-1,4-Dihydroquinazolin-2-Yl)prop-2-Enamide
CID 136224185
3-(2-Methoxyethyl)-2-(1-piperazin-1-ylethyl)quinazolin-4-one
CID 45934843

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2-hydroxypiperidin-3-yl)-2-methyl-4-oxoquinazolin-5-yl]methyl]-4-iodobenzamide?
The IUPAC name of N-[[3-(2-hydroxypiperidin-3-yl)-2-methyl-4-oxoquinazolin-5-yl]methyl]-4-iodobenzamide (CID 143651514) is N-[[3-(2-hydroxypiperidin-3-yl)-2-methyl-4-oxoquinazolin-5-yl]methyl]-4-iodobenzamide.
What is the SMILES notation for N-[[3-(2-hydroxypiperidin-3-yl)-2-methyl-4-oxoquinazolin-5-yl]methyl]-4-iodobenzamide?
The canonical SMILES for N-[[3-(2-hydroxypiperidin-3-yl)-2-methyl-4-oxoquinazolin-5-yl]methyl]-4-iodobenzamide is Cc1nc2cccc(CNC(=O)c3ccc(I)cc3)c2c(=O)n1C1CCCNC1O.
What is the InChIKey of N-[[3-(2-hydroxypiperidin-3-yl)-2-methyl-4-oxoquinazolin-5-yl]methyl]-4-iodobenzamide?
The InChIKey is GXLDQXAIKWRZJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23IN4O3/c1-13-26-17-5-2-4-15(12-25-20(28)14-7-9-16(23)10-8-14)19(17)22(30)27(13)18-6-3-11-24-21(18)29/h2,4-5,7-10,18,21,24,29H,3,6,11-12H2,1H3,(H,25,28).
What are the key properties of N-[[3-(2-hydroxypiperidin-3-yl)-2-methyl-4-oxoquinazolin-5-yl]methyl]-4-iodobenzamide?
N-[[3-(2-hydroxypiperidin-3-yl)-2-methyl-4-oxoquinazolin-5-yl]methyl]-4-iodobenzamide has a molecular weight of 518.36 g/mol, XLogP of 2.48, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2-hydroxypiperidin-3-yl)-2-methyl-4-oxoquinazolin-5-yl]methyl]-4-iodobenzamide is sourced from PubChem (CID 143651514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).