3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide

C22H26N4O4 — CID 135821063

IUPAC3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide
SMILESCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O
InChIInChI=1S/C22H26N4O4/c1-2-25(13-18-23-17-10-6-5-9-16(17)20(28)24-18)19(27)11-12-26-21(29)14-7-3-4-8-15(14)22(26)30/h5-6,9-10,14-15H,2-4,7-8,11-13H2,1H3,(H,23,24,28)/t14-,15-/m1/s1
InChIKeyNMMQDIDZCLLFRM-HUUCEWRRSA-N
MW410.47 g/mol
LogP1.84
Rot. Bonds6

About 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide

3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide (PubChem CID 135821063) has the molecular formula C22H26N4O4 and a molecular weight of 410.47 g/mol. Its IUPAC name is 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide.

Molecular Properties

Compound Name3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide
PubChem CID135821063
Molecular FormulaC22H26N4O4
Molecular Weight410.47 g/mol
Exact Mass410.20
IUPAC Name3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide
SMILESCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O
InChIInChI=1S/C22H26N4O4/c1-2-25(13-18-23-17-10-6-5-9-16(17)20(28)24-18)19(27)11-12-26-21(29)14-7-3-4-8-15(14)22(26)30/h5-6,9-10,14-15H,2-4,7-8,11-13H2,1H3,(H,23,24,28)/t14-,15-/m1/s1
InChIKeyNMMQDIDZCLLFRM-HUUCEWRRSA-N
XLogP1.84
TPSA103.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide with MolForge

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Launch Full Analysis

Related Compounds

N-ethyl-3-indol-1-yl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide
CID 135821181
4-(cyclohexylcarbamoylamino)-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]butanamide
CID 135974265
2-[(4R)-4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide
CID 135893611
4-amino-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]pentanamide
CID 137100232
N-benzyl-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide
CID 135738202
2-chloro-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide;hydrochloride
CID 146086015
2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide
CID 135830066
N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]piperidine-2-carboxamide
CID 137118075
N-ethyl-2-(1-hydroxycyclopentyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide
CID 136821194
1-[2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-2-oxoethyl]cyclobutane-1-carboxylic acid
CID 137125066
(2R)-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]pyrrolidine-2-carboxamide
CID 137036977
N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-(5-phenylfuran-2-yl)propanamide
CID 135821176

Frequently Asked Questions

What is the IUPAC name of 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide?
The IUPAC name of 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide (CID 135821063) is 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide.
What is the SMILES notation for 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide?
The canonical SMILES for 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide is CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O.
What is the InChIKey of 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide?
The InChIKey is NMMQDIDZCLLFRM-HUUCEWRRSA-N. The full InChI is InChI=1S/C22H26N4O4/c1-2-25(13-18-23-17-10-6-5-9-16(17)20(28)24-18)19(27)11-12-26-21(29)14-7-3-4-8-15(14)22(26)30/h5-6,9-10,14-15H,2-4,7-8,11-13H2,1H3,(H,23,24,28)/t14-,15-/m1/s1.
What are the key properties of 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide?
3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide has a molecular weight of 410.47 g/mol, XLogP of 1.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide is sourced from PubChem (CID 135821063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).