N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)cyclohexanecarboxamide

C29H36ClN3O3 — CID 3986213

IUPACN-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)cyclohexanecarboxamide
SMILESCOc1ccc(-n2c(C(C)N(CCC(C)C)C(=O)C3CCCCC3)nc3cc(Cl)ccc3c2=O)cc1
InChIInChI=1S/C29H36ClN3O3/c1-19(2)16-17-32(28(34)21-8-6-5-7-9-21)20(3)27-31-26-18-22(30)10-15-25(26)29(35)33(27)23-11-13-24(36-4)14-12-23/h10-15,18-21H,5-9,16-17H2,1-4H3
InChIKeyNAXLABKQFUJGLB-UHFFFAOYSA-N
MW510.08 g/mol
LogP6.56
Rot. Bonds8

About N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)cyclohexanecarboxamide

N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)cyclohexanecarboxamide (PubChem CID 3986213) has the molecular formula C29H36ClN3O3 and a molecular weight of 510.08 g/mol. Its IUPAC name is N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)cyclohexanecarboxamide
PubChem CID3986213
Molecular FormulaC29H36ClN3O3
Molecular Weight510.08 g/mol
Exact Mass509.24
IUPAC NameN-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)cyclohexanecarboxamide
SMILESCOc1ccc(-n2c(C(C)N(CCC(C)C)C(=O)C3CCCCC3)nc3cc(Cl)ccc3c2=O)cc1
InChIInChI=1S/C29H36ClN3O3/c1-19(2)16-17-32(28(34)21-8-6-5-7-9-21)20(3)27-31-26-18-22(30)10-15-25(26)29(35)33(27)23-11-13-24(36-4)14-12-23/h10-15,18-21H,5-9,16-17H2,1-4H3
InChIKeyNAXLABKQFUJGLB-UHFFFAOYSA-N
XLogP6.56
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.08
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-propylcyclopentanecarboxamide
CID 42717924
4-chloro-N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)butanamide
CID 42718493
N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)dodecanamide
CID 42657545
2-chloro-N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-propylacetamide
CID 42717916
2-chloro-N-[1-[7-chloro-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)acetamide
CID 5108411
N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methylpropyl)-2-phenylacetamide
CID 42717939
N-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(3-methylbutyl)cyclopropanecarboxamide
CID 42719268
N-[1-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)cyclopentanecarboxamide
CID 42719916
3-(3-chlorophenyl)-1-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(3-methylbutyl)urea
CID 42717102
1-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(2,4-dimethoxyphenyl)-1-propylurea
CID 42717926
N-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylcyclobutanecarboxamide
CID 42715589
N-benzyl-N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-phenylpropanamide
CID 4237353

Frequently Asked Questions

What is the IUPAC name of N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)cyclohexanecarboxamide?
The IUPAC name of N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)cyclohexanecarboxamide (CID 3986213) is N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)cyclohexanecarboxamide.
What is the SMILES notation for N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)cyclohexanecarboxamide?
The canonical SMILES for N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)cyclohexanecarboxamide is COc1ccc(-n2c(C(C)N(CCC(C)C)C(=O)C3CCCCC3)nc3cc(Cl)ccc3c2=O)cc1.
What is the InChIKey of N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)cyclohexanecarboxamide?
The InChIKey is NAXLABKQFUJGLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36ClN3O3/c1-19(2)16-17-32(28(34)21-8-6-5-7-9-21)20(3)27-31-26-18-22(30)10-15-25(26)29(35)33(27)23-11-13-24(36-4)14-12-23/h10-15,18-21H,5-9,16-17H2,1-4H3.
What are the key properties of N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)cyclohexanecarboxamide?
N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)cyclohexanecarboxamide has a molecular weight of 510.08 g/mol, XLogP of 6.56, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)cyclohexanecarboxamide is sourced from PubChem (CID 3986213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).