(3aR)-N-(4-methoxyphenyl)-1,4-dioxo-5-propyl-3,3a-dihydro-2H-pyrrolo[1,2-a]quinoxaline-7-carboxamide

C22H23N3O4 — CID 95099369

IUPAC(3aR)-N-(4-methoxyphenyl)-1,4-dioxo-5-propyl-3,3a-dihydro-2H-pyrrolo[1,2-a]quinoxaline-7-carboxamide
SMILESCCCN1C(=O)[C@H]2CCC(=O)N2c2ccc(C(=O)Nc3ccc(OC)cc3)cc21
InChIInChI=1S/C22H23N3O4/c1-3-12-24-19-13-14(21(27)23-15-5-7-16(29-2)8-6-15)4-9-17(19)25-18(22(24)28)10-11-20(25)26/h4-9,13,18H,3,10-12H2,1-2H3,(H,23,27)/t18-/m1/s1
InChIKeyZJEJFGOSYFIAQY-GOSISDBHSA-N
MW393.44 g/mol
LogP3.20
Rot. Bonds5

About (3aR)-N-(4-methoxyphenyl)-1,4-dioxo-5-propyl-3,3a-dihydro-2H-pyrrolo[1,2-a]quinoxaline-7-carboxamide

(3aR)-N-(4-methoxyphenyl)-1,4-dioxo-5-propyl-3,3a-dihydro-2H-pyrrolo[1,2-a]quinoxaline-7-carboxamide (PubChem CID 95099369) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is (3aR)-N-(4-methoxyphenyl)-1,4-dioxo-5-propyl-3,3a-dihydro-2H-pyrrolo[1,2-a]quinoxaline-7-carboxamide.

Molecular Properties

Compound Name(3aR)-N-(4-methoxyphenyl)-1,4-dioxo-5-propyl-3,3a-dihydro-2H-pyrrolo[1,2-a]quinoxaline-7-carboxamide
PubChem CID95099369
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name(3aR)-N-(4-methoxyphenyl)-1,4-dioxo-5-propyl-3,3a-dihydro-2H-pyrrolo[1,2-a]quinoxaline-7-carboxamide
SMILESCCCN1C(=O)[C@H]2CCC(=O)N2c2ccc(C(=O)Nc3ccc(OC)cc3)cc21
InChIInChI=1S/C22H23N3O4/c1-3-12-24-19-13-14(21(27)23-15-5-7-16(29-2)8-6-15)4-9-17(19)25-18(22(24)28)10-11-20(25)26/h4-9,13,18H,3,10-12H2,1-2H3,(H,23,27)/t18-/m1/s1
InChIKeyZJEJFGOSYFIAQY-GOSISDBHSA-N
XLogP3.20
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3aR)-N-(2,5-dimethylphenyl)-1,4-dioxo-5-propyl-3,3a-dihydro-2H-pyrrolo[1,2-a]quinoxaline-7-carboxamide
CID 95099373
(3aR)-7-(4-ethylpiperazine-1-carbonyl)-5-propyl-3,3a-dihydro-2H-pyrrolo[1,2-a]quinoxaline-1,4-dione
CID 95099357
N-(4-methoxyphenyl)-2,4-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 110683224
N-(2-oxo-1-propyl-3,4-dihydroquinolin-6-yl)-4-propan-2-yloxybenzamide
CID 16926732
4-chloro-N-(4-methoxyphenyl)-3-(2-oxopyrrolidin-1-yl)benzamide
CID 9042234
4-chloro-N-[4-(4-methoxyanilino)phenyl]-3-(2-oxopyrrolidin-1-yl)benzamide
CID 18292701
1-(4-methoxybenzoyl)-N-(4-methoxyphenyl)-2,3-dihydroindole-6-carboxamide
CID 53160317
6-methoxy-N-[4-(4-methoxyphenyl)phenyl]naphthalene-2-carboxamide
CID 57392645
N-[4-(cyclopropylamino)phenyl]-4-methoxybenzamide
CID 112979959
4-(diethylamino)-N-(4-methoxyphenyl)benzamide
CID 23965088
methyl 3-butyl-6-[4-[(4-methoxybenzoyl)amino]phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 4684223
4-methoxy-N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]benzamide
CID 7686632

Frequently Asked Questions

What is the IUPAC name of (3aR)-N-(4-methoxyphenyl)-1,4-dioxo-5-propyl-3,3a-dihydro-2H-pyrrolo[1,2-a]quinoxaline-7-carboxamide?
The IUPAC name of (3aR)-N-(4-methoxyphenyl)-1,4-dioxo-5-propyl-3,3a-dihydro-2H-pyrrolo[1,2-a]quinoxaline-7-carboxamide (CID 95099369) is (3aR)-N-(4-methoxyphenyl)-1,4-dioxo-5-propyl-3,3a-dihydro-2H-pyrrolo[1,2-a]quinoxaline-7-carboxamide.
What is the SMILES notation for (3aR)-N-(4-methoxyphenyl)-1,4-dioxo-5-propyl-3,3a-dihydro-2H-pyrrolo[1,2-a]quinoxaline-7-carboxamide?
The canonical SMILES for (3aR)-N-(4-methoxyphenyl)-1,4-dioxo-5-propyl-3,3a-dihydro-2H-pyrrolo[1,2-a]quinoxaline-7-carboxamide is CCCN1C(=O)[C@H]2CCC(=O)N2c2ccc(C(=O)Nc3ccc(OC)cc3)cc21.
What is the InChIKey of (3aR)-N-(4-methoxyphenyl)-1,4-dioxo-5-propyl-3,3a-dihydro-2H-pyrrolo[1,2-a]quinoxaline-7-carboxamide?
The InChIKey is ZJEJFGOSYFIAQY-GOSISDBHSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-3-12-24-19-13-14(21(27)23-15-5-7-16(29-2)8-6-15)4-9-17(19)25-18(22(24)28)10-11-20(25)26/h4-9,13,18H,3,10-12H2,1-2H3,(H,23,27)/t18-/m1/s1.
What are the key properties of (3aR)-N-(4-methoxyphenyl)-1,4-dioxo-5-propyl-3,3a-dihydro-2H-pyrrolo[1,2-a]quinoxaline-7-carboxamide?
(3aR)-N-(4-methoxyphenyl)-1,4-dioxo-5-propyl-3,3a-dihydro-2H-pyrrolo[1,2-a]quinoxaline-7-carboxamide has a molecular weight of 393.44 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR)-N-(4-methoxyphenyl)-1,4-dioxo-5-propyl-3,3a-dihydro-2H-pyrrolo[1,2-a]quinoxaline-7-carboxamide is sourced from PubChem (CID 95099369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).