N-(1,3-benzodioxol-5-ylmethyl)-4-[1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]butanamide

C29H33ClN4O7 — CID 156590072

IUPACN-(1,3-benzodioxol-5-ylmethyl)-4-[1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]butanamide
SMILESCOc1ccc(NC(=O)CN2C(=O)N(CCCC(=O)NCc3ccc4c(c3)OCO4)C(=O)C3CCCCC32)cc1Cl
InChIInChI=1S/C29H33ClN4O7/c1-39-23-11-9-19(14-21(23)30)32-27(36)16-34-22-6-3-2-5-20(22)28(37)33(29(34)38)12-4-7-26(35)31-15-18-8-10-24-25(13-18)41-17-40-24/h8-11,13-14,20,22H,2-7,12,15-17H2,1H3,(H,31,35)(H,32,36)
InChIKeyXVEPAJWTNLRZLB-UHFFFAOYSA-N
MW585.06 g/mol
LogP3.94
Rot. Bonds10

About N-(1,3-benzodioxol-5-ylmethyl)-4-[1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]butanamide

N-(1,3-benzodioxol-5-ylmethyl)-4-[1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]butanamide (PubChem CID 156590072) has the molecular formula C29H33ClN4O7 and a molecular weight of 585.06 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-4-[1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]butanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-4-[1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]butanamide
PubChem CID156590072
Molecular FormulaC29H33ClN4O7
Molecular Weight585.06 g/mol
Exact Mass584.20
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-4-[1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]butanamide
SMILESCOc1ccc(NC(=O)CN2C(=O)N(CCCC(=O)NCc3ccc4c(c3)OCO4)C(=O)C3CCCCC32)cc1Cl
InChIInChI=1S/C29H33ClN4O7/c1-39-23-11-9-19(14-21(23)30)32-27(36)16-34-22-6-3-2-5-20(22)28(37)33(29(34)38)12-4-7-26(35)31-15-18-8-10-24-25(13-18)41-17-40-24/h8-11,13-14,20,22H,2-7,12,15-17H2,1H3,(H,31,35)(H,32,36)
InChIKeyXVEPAJWTNLRZLB-UHFFFAOYSA-N
XLogP3.94
TPSA126.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.06
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-(1,3-benzodioxol-5-ylmethyl)-4-[1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-3-[1-[2-(4-ethoxyanilino)-2-oxoethyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]propanamide
CID 75185759
4-[1-[2-(4-ethylanilino)-2-oxoethyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]-N-[(2-methoxyphenyl)methyl]butanamide
CID 156591345
N-(furan-2-ylmethyl)-5-[1-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]pentanamide
CID 75545209
N-(3-chloro-4-methoxyphenyl)-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide
CID 46802170
2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[2,3-d]pyrimidin-1-yl]-N-(2-methoxyphenyl)acetamide
CID 156591048
N-(1,3-benzodioxol-5-ylmethyl)-4-[1-[2-(3-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]butanamide
CID 15989362
N-(3-chloro-4-methoxyphenyl)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide
CID 9434649
N-(3-chloro-4-methoxyphenyl)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide
CID 5111321
2-(3-benzyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl)-N-(3-methoxyphenyl)acetamide
CID 156589849
N-(1,3-benzodioxol-5-ylmethyl)-4-[1-[2-(3-chloroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]butanamide
CID 15989369
N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)propanamide
CID 2640900
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidin-1-yl]acetamide
CID 74754451

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-[1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]butanamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-[1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]butanamide (CID 156590072) is N-(1,3-benzodioxol-5-ylmethyl)-4-[1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]butanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-4-[1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]butanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4-[1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]butanamide is COc1ccc(NC(=O)CN2C(=O)N(CCCC(=O)NCc3ccc4c(c3)OCO4)C(=O)C3CCCCC32)cc1Cl.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-4-[1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]butanamide?
The InChIKey is XVEPAJWTNLRZLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN4O7/c1-39-23-11-9-19(14-21(23)30)32-27(36)16-34-22-6-3-2-5-20(22)28(37)33(29(34)38)12-4-7-26(35)31-15-18-8-10-24-25(13-18)41-17-40-24/h8-11,13-14,20,22H,2-7,12,15-17H2,1H3,(H,31,35)(H,32,36).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-4-[1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]butanamide?
N-(1,3-benzodioxol-5-ylmethyl)-4-[1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]butanamide has a molecular weight of 585.06 g/mol, XLogP of 3.94, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-4-[1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]butanamide is sourced from PubChem (CID 156590072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).