2-[1,5-dioxo-4-(3-propan-2-yloxypropyl)-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]-N-(4-methylphenyl)acetamide

C24H35N5O4 — CID 75546443

IUPAC2-[1,5-dioxo-4-(3-propan-2-yloxypropyl)-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CN2NC3N(CCCOC(C)C)C(=O)C4CCCCC4N3C2=O)cc1
InChIInChI=1S/C24H35N5O4/c1-16(2)33-14-6-13-27-22(31)19-7-4-5-8-20(19)29-23(27)26-28(24(29)32)15-21(30)25-18-11-9-17(3)10-12-18/h9-12,16,19-20,23,26H,4-8,13-15H2,1-3H3,(H,25,30)
InChIKeyFHVGJYAEEOHMMJ-UHFFFAOYSA-N
MW457.58 g/mol
LogP2.68
Rot. Bonds8

About 2-[1,5-dioxo-4-(3-propan-2-yloxypropyl)-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]-N-(4-methylphenyl)acetamide

2-[1,5-dioxo-4-(3-propan-2-yloxypropyl)-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]-N-(4-methylphenyl)acetamide (PubChem CID 75546443) has the molecular formula C24H35N5O4 and a molecular weight of 457.58 g/mol. Its IUPAC name is 2-[1,5-dioxo-4-(3-propan-2-yloxypropyl)-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[1,5-dioxo-4-(3-propan-2-yloxypropyl)-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]-N-(4-methylphenyl)acetamide
PubChem CID75546443
Molecular FormulaC24H35N5O4
Molecular Weight457.58 g/mol
Exact Mass457.27
IUPAC Name2-[1,5-dioxo-4-(3-propan-2-yloxypropyl)-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CN2NC3N(CCCOC(C)C)C(=O)C4CCCCC4N3C2=O)cc1
InChIInChI=1S/C24H35N5O4/c1-16(2)33-14-6-13-27-22(31)19-7-4-5-8-20(19)29-23(27)26-28(24(29)32)15-21(30)25-18-11-9-17(3)10-12-18/h9-12,16,19-20,23,26H,4-8,13-15H2,1-3H3,(H,25,30)
InChIKeyFHVGJYAEEOHMMJ-UHFFFAOYSA-N
XLogP2.68
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[1,5-dioxo-4-(3-propan-2-yloxypropyl)-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]-N-(4-methylphenyl)acetamide with MolForge

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Related Compounds

N-butan-2-yl-3-[2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]propanamide
CID 75271690
2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(4-methylphenyl)acetamide
CID 2666301
N-(5-chloro-2-methylphenyl)-2-[4-[(4-fluorophenyl)methyl]-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]acetamide
CID 75546273
N-cyclohexyl-2-[4-[(4-fluorophenyl)methyl]-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]acetamide
CID 75546499
2-(2-anilino-2-oxoethyl)-N-butan-2-yl-4-methyl-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 75118366
2-[2-(2,5-dimethylphenyl)-2-oxoethyl]-4-[(4-fluorophenyl)methyl]-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione
CID 75974175
4-benzyl-2-[2-(4-ethoxyphenyl)-2-oxoethyl]-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione
CID 75974163
2-[4-[(4-fluorophenyl)methyl]-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 75546391
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-N-(4-methylphenyl)acetamide
CID 73144060
N-cyclohexyl-2-[(2,5-dimethylphenyl)methyl]-4-(3-methylbutyl)-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 75548170
N-butan-2-yl-3-[1-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]propanamide
CID 75271716
1-(1-acetylpiperidin-4-yl)-3-(4-methylphenyl)-1-(3-propan-2-yloxypropyl)thiourea
CID 4668148

Frequently Asked Questions

What is the IUPAC name of 2-[1,5-dioxo-4-(3-propan-2-yloxypropyl)-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[1,5-dioxo-4-(3-propan-2-yloxypropyl)-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]-N-(4-methylphenyl)acetamide (CID 75546443) is 2-[1,5-dioxo-4-(3-propan-2-yloxypropyl)-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[1,5-dioxo-4-(3-propan-2-yloxypropyl)-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[1,5-dioxo-4-(3-propan-2-yloxypropyl)-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)CN2NC3N(CCCOC(C)C)C(=O)C4CCCCC4N3C2=O)cc1.
What is the InChIKey of 2-[1,5-dioxo-4-(3-propan-2-yloxypropyl)-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]-N-(4-methylphenyl)acetamide?
The InChIKey is FHVGJYAEEOHMMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5O4/c1-16(2)33-14-6-13-27-22(31)19-7-4-5-8-20(19)29-23(27)26-28(24(29)32)15-21(30)25-18-11-9-17(3)10-12-18/h9-12,16,19-20,23,26H,4-8,13-15H2,1-3H3,(H,25,30).
What are the key properties of 2-[1,5-dioxo-4-(3-propan-2-yloxypropyl)-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]-N-(4-methylphenyl)acetamide?
2-[1,5-dioxo-4-(3-propan-2-yloxypropyl)-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]-N-(4-methylphenyl)acetamide has a molecular weight of 457.58 g/mol, XLogP of 2.68, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,5-dioxo-4-(3-propan-2-yloxypropyl)-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 75546443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).