3-[1-[(2-chlorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]-N-(furan-2-ylmethyl)propanamide

C23H26ClN3O4 — CID 75185699

IUPAC3-[1-[(2-chlorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]-N-(furan-2-ylmethyl)propanamide
SMILESO=C(CCN1C(=O)C2CCCCC2N(Cc2ccccc2Cl)C1=O)NCc1ccco1
InChIInChI=1S/C23H26ClN3O4/c24-19-9-3-1-6-16(19)15-27-20-10-4-2-8-18(20)22(29)26(23(27)30)12-11-21(28)25-14-17-7-5-13-31-17/h1,3,5-7,9,13,18,20H,2,4,8,10-12,14-15H2,(H,25,28)
InChIKeyJRFXFWZJDGVJMH-UHFFFAOYSA-N
MW443.93 g/mol
LogP3.96
Rot. Bonds7

About 3-[1-[(2-chlorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]-N-(furan-2-ylmethyl)propanamide

3-[1-[(2-chlorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]-N-(furan-2-ylmethyl)propanamide (PubChem CID 75185699) has the molecular formula C23H26ClN3O4 and a molecular weight of 443.93 g/mol. Its IUPAC name is 3-[1-[(2-chlorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]-N-(furan-2-ylmethyl)propanamide.

Molecular Properties

Compound Name3-[1-[(2-chlorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]-N-(furan-2-ylmethyl)propanamide
PubChem CID75185699
Molecular FormulaC23H26ClN3O4
Molecular Weight443.93 g/mol
Exact Mass443.16
IUPAC Name3-[1-[(2-chlorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]-N-(furan-2-ylmethyl)propanamide
SMILESO=C(CCN1C(=O)C2CCCCC2N(Cc2ccccc2Cl)C1=O)NCc1ccco1
InChIInChI=1S/C23H26ClN3O4/c24-19-9-3-1-6-16(19)15-27-20-10-4-2-8-18(20)22(29)26(23(27)30)12-11-21(28)25-14-17-7-5-13-31-17/h1,3,5-7,9,13,18,20H,2,4,8,10-12,14-15H2,(H,25,28)
InChIKeyJRFXFWZJDGVJMH-UHFFFAOYSA-N
XLogP3.96
TPSA82.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.93
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[1-[(2-chlorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]-N-(furan-2-ylmethyl)propanamide with MolForge

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Related Compounds

3-[1-[(3-chlorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]-N-(furan-2-ylmethyl)propanamide
CID 75185701
N-[(2-chlorophenyl)methyl]-3-(2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-3-yl)propanamide
CID 75189492
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-[(2-chlorophenyl)methyl]-3-(furan-2-ylmethylamino)propanamide
CID 109018586
3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 8810719
4-[[1-[(2-chlorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide
CID 73175942
N-[(2-chlorophenyl)methyl]-2-(furan-2-ylmethylamino)acetamide
CID 54818991
2-(2-chlorophenyl)-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]acetamide
CID 24550973
N-(furan-2-ylmethyl)-3-piperidin-1-ylpropanamide
CID 110688280
3-(azepan-1-yl)-N-(furan-2-ylmethyl)propanamide
CID 109018473
2-[2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-N-(furan-2-ylmethyl)acetamide
CID 47529832
2-[4-[1-[(2-chlorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]phenyl]-N-cyclohexylacetamide
CID 75545038

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2-chlorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]-N-(furan-2-ylmethyl)propanamide?
The IUPAC name of 3-[1-[(2-chlorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]-N-(furan-2-ylmethyl)propanamide (CID 75185699) is 3-[1-[(2-chlorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]-N-(furan-2-ylmethyl)propanamide.
What is the SMILES notation for 3-[1-[(2-chlorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]-N-(furan-2-ylmethyl)propanamide?
The canonical SMILES for 3-[1-[(2-chlorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]-N-(furan-2-ylmethyl)propanamide is O=C(CCN1C(=O)C2CCCCC2N(Cc2ccccc2Cl)C1=O)NCc1ccco1.
What is the InChIKey of 3-[1-[(2-chlorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]-N-(furan-2-ylmethyl)propanamide?
The InChIKey is JRFXFWZJDGVJMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O4/c24-19-9-3-1-6-16(19)15-27-20-10-4-2-8-18(20)22(29)26(23(27)30)12-11-21(28)25-14-17-7-5-13-31-17/h1,3,5-7,9,13,18,20H,2,4,8,10-12,14-15H2,(H,25,28).
What are the key properties of 3-[1-[(2-chlorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]-N-(furan-2-ylmethyl)propanamide?
3-[1-[(2-chlorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]-N-(furan-2-ylmethyl)propanamide has a molecular weight of 443.93 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2-chlorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]-N-(furan-2-ylmethyl)propanamide is sourced from PubChem (CID 75185699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).