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

C26H38N6O4 — CID 75271690

IUPACN-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
SMILESCCC(C)NC(=O)CCN1C(=O)C2CCCCC2N2C(=O)N(CC(=O)NCc3ccc(C)cc3)NC12
InChIInChI=1S/C26H38N6O4/c1-4-18(3)28-22(33)13-14-30-24(35)20-7-5-6-8-21(20)32-25(30)29-31(26(32)36)16-23(34)27-15-19-11-9-17(2)10-12-19/h9-12,18,20-21,25,29H,4-8,13-16H2,1-3H3,(H,27,34)(H,28,33)
InChIKeyIFQPDIRADCSAHX-UHFFFAOYSA-N
MW498.63 g/mol
LogP1.84
Rot. Bonds9

About 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

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 (PubChem CID 75271690) has the molecular formula C26H38N6O4 and a molecular weight of 498.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-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
PubChem CID75271690
Molecular FormulaC26H38N6O4
Molecular Weight498.63 g/mol
Exact Mass498.30
IUPAC NameN-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
SMILESCCC(C)NC(=O)CCN1C(=O)C2CCCCC2N2C(=O)N(CC(=O)NCc3ccc(C)cc3)NC12
InChIInChI=1S/C26H38N6O4/c1-4-18(3)28-22(33)13-14-30-24(35)20-7-5-6-8-21(20)32-25(30)29-31(26(32)36)16-23(34)27-15-19-11-9-17(2)10-12-19/h9-12,18,20-21,25,29H,4-8,13-16H2,1-3H3,(H,27,34)(H,28,33)
InChIKeyIFQPDIRADCSAHX-UHFFFAOYSA-N
XLogP1.84
TPSA114.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.63
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
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
N-butan-2-yl-4-methyl-1,5-dioxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 74610147
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
N-cyclopentyl-4-(3-methylbutyl)-2-[2-(4-methylphenyl)-2-oxoethyl]-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 75547448
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
N-butan-2-yl-3-[4-[(4-chlorophenyl)methyl]-5-oxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide
CID 73452773
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
(8aR,12aS)-N-[(4-methylphenyl)methyl]-8-oxo-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecine-1-carboxamide
CID 110201310
4-benzyl-N-butan-2-yl-2-[(2-methylphenyl)methyl]-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 74926280
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
N-[(4-methylphenyl)methyl]-10-oxo-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide
CID 156611612

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(C)NC(=O)CCN1C(=O)C2CCCCC2N2C(=O)N(CC(=O)NCc3ccc(C)cc3)NC12.
What is the InChIKey of 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?
The InChIKey is IFQPDIRADCSAHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N6O4/c1-4-18(3)28-22(33)13-14-30-24(35)20-7-5-6-8-21(20)32-25(30)29-31(26(32)36)16-23(34)27-15-19-11-9-17(2)10-12-19/h9-12,18,20-21,25,29H,4-8,13-16H2,1-3H3,(H,27,34)(H,28,33).
What are the key properties of 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?
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 has a molecular weight of 498.63 g/mol, XLogP of 1.84, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 75271690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).