3,5-dichloro-N-[3-[(3-chloro-2-pyridinyl)methyl]-2,8-dimethyl-4-oxoquinazolin-5-yl]-4-hydroxybenzamide

C23H17Cl3N4O3 — CID 163301028

IUPAC3,5-dichloro-N-[3-[(3-chloro-2-pyridinyl)methyl]-2,8-dimethyl-4-oxoquinazolin-5-yl]-4-hydroxybenzamide
SMILESCc1ccc(NC(=O)c2cc(Cl)c(O)c(Cl)c2)c2c(=O)n(Cc3ncccc3Cl)c(C)nc12
InChIInChI=1S/C23H17Cl3N4O3/c1-11-5-6-17(29-22(32)13-8-15(25)21(31)16(26)9-13)19-20(11)28-12(2)30(23(19)33)10-18-14(24)4-3-7-27-18/h3-9,31H,10H2,1-2H3,(H,29,32)
InChIKeyYRRJWHNPTCAPTM-UHFFFAOYSA-N
MW503.77 g/mol
LogP5.37
Rot. Bonds4

About 3,5-dichloro-N-[3-[(3-chloro-2-pyridinyl)methyl]-2,8-dimethyl-4-oxoquinazolin-5-yl]-4-hydroxybenzamide

3,5-dichloro-N-[3-[(3-chloro-2-pyridinyl)methyl]-2,8-dimethyl-4-oxoquinazolin-5-yl]-4-hydroxybenzamide (PubChem CID 163301028) has the molecular formula C23H17Cl3N4O3 and a molecular weight of 503.77 g/mol. Its IUPAC name is 3,5-dichloro-N-[3-[(3-chloro-2-pyridinyl)methyl]-2,8-dimethyl-4-oxoquinazolin-5-yl]-4-hydroxybenzamide.

Molecular Properties

Compound Name3,5-dichloro-N-[3-[(3-chloro-2-pyridinyl)methyl]-2,8-dimethyl-4-oxoquinazolin-5-yl]-4-hydroxybenzamide
PubChem CID163301028
Molecular FormulaC23H17Cl3N4O3
Molecular Weight503.77 g/mol
Exact Mass502.04
IUPAC Name3,5-dichloro-N-[3-[(3-chloro-2-pyridinyl)methyl]-2,8-dimethyl-4-oxoquinazolin-5-yl]-4-hydroxybenzamide
SMILESCc1ccc(NC(=O)c2cc(Cl)c(O)c(Cl)c2)c2c(=O)n(Cc3ncccc3Cl)c(C)nc12
InChIInChI=1S/C23H17Cl3N4O3/c1-11-5-6-17(29-22(32)13-8-15(25)21(31)16(26)9-13)19-20(11)28-12(2)30(23(19)33)10-18-14(24)4-3-7-27-18/h3-9,31H,10H2,1-2H3,(H,29,32)
InChIKeyYRRJWHNPTCAPTM-UHFFFAOYSA-N
XLogP5.37
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.77
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3,5-dichloro-N-[3-[(3-chloro-2-pyridinyl)methyl]-2,8-dimethyl-4-oxoquinazolin-5-yl]-4-hydroxybenzamide with MolForge

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Related Compounds

(2S)-N-[4-[[3-acetyl-6-(3,5-dichloro-4-hydroxyphenyl)quinolin-4-yl]amino]cyclohexyl]-2-aminopropanamide
CID 89753979
4-[[3-acetyl-6-(3,5-dichloro-4-hydroxyphenyl)quinolin-4-yl]amino]-N,N-dimethylcyclohexane-1-carboxamide
CID 66715866
1-[6-(3,5-Dichloro-4-hydroxyphenyl)-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]quinolin-3-yl]ethanone
CID 66716154
1-[6-(3,5-Dichloro-4-hydroxyphenyl)-4-[[1-[2-(dimethylamino)ethyl]piperidin-4-yl]amino]quinolin-3-yl]ethanone
CID 66716388
1-[6-(3,5-Dichloro-4-hydroxyphenyl)-4-[[1-[2-(dimethylamino)ethyl]piperidin-3-yl]amino]quinolin-3-yl]ethanone
CID 68298683
4-[[3-Acetyl-6-(3,5-dichloro-4-hydroxyphenyl)quinolin-4-yl]amino]benzamide
CID 89753728
4-[[3-acetyl-6-(3,5-dichloro-4-hydroxyphenyl)quinolin-4-yl]amino]-N-[2-(dimethylamino)ethyl]cyclohexane-1-carboxamide
CID 89753879
N-[4-[[3-acetyl-6-(3,5-dichloro-4-hydroxyphenyl)quinolin-4-yl]amino]cyclohexyl]-2-amino-3-methylbutanamide
CID 89755936
N-[4-[[3-acetyl-6-(3,5-dichloro-4-hydroxyphenyl)quinolin-4-yl]amino]cyclohexyl]-2-(dimethylamino)acetamide
CID 89755950
1-[6-(3,5-Dichloro-4-hydroxyphenyl)-4-[[4-(4-methylpiperazine-1-carbonyl)cyclohexyl]amino]quinolin-3-yl]ethanone
CID 89758156
US20230278981, Example 52
CID 163301018
US20230278981, Example 122
CID 163301020

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[3-[(3-chloro-2-pyridinyl)methyl]-2,8-dimethyl-4-oxoquinazolin-5-yl]-4-hydroxybenzamide?
The IUPAC name of 3,5-dichloro-N-[3-[(3-chloro-2-pyridinyl)methyl]-2,8-dimethyl-4-oxoquinazolin-5-yl]-4-hydroxybenzamide (CID 163301028) is 3,5-dichloro-N-[3-[(3-chloro-2-pyridinyl)methyl]-2,8-dimethyl-4-oxoquinazolin-5-yl]-4-hydroxybenzamide.
What is the SMILES notation for 3,5-dichloro-N-[3-[(3-chloro-2-pyridinyl)methyl]-2,8-dimethyl-4-oxoquinazolin-5-yl]-4-hydroxybenzamide?
The canonical SMILES for 3,5-dichloro-N-[3-[(3-chloro-2-pyridinyl)methyl]-2,8-dimethyl-4-oxoquinazolin-5-yl]-4-hydroxybenzamide is Cc1ccc(NC(=O)c2cc(Cl)c(O)c(Cl)c2)c2c(=O)n(Cc3ncccc3Cl)c(C)nc12.
What is the InChIKey of 3,5-dichloro-N-[3-[(3-chloro-2-pyridinyl)methyl]-2,8-dimethyl-4-oxoquinazolin-5-yl]-4-hydroxybenzamide?
The InChIKey is YRRJWHNPTCAPTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl3N4O3/c1-11-5-6-17(29-22(32)13-8-15(25)21(31)16(26)9-13)19-20(11)28-12(2)30(23(19)33)10-18-14(24)4-3-7-27-18/h3-9,31H,10H2,1-2H3,(H,29,32).
What are the key properties of 3,5-dichloro-N-[3-[(3-chloro-2-pyridinyl)methyl]-2,8-dimethyl-4-oxoquinazolin-5-yl]-4-hydroxybenzamide?
3,5-dichloro-N-[3-[(3-chloro-2-pyridinyl)methyl]-2,8-dimethyl-4-oxoquinazolin-5-yl]-4-hydroxybenzamide has a molecular weight of 503.77 g/mol, XLogP of 5.37, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-[3-[(3-chloro-2-pyridinyl)methyl]-2,8-dimethyl-4-oxoquinazolin-5-yl]-4-hydroxybenzamide is sourced from PubChem (CID 163301028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).