(3aS)-N-[2-(4-methylphenoxy)ethyl]-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide

C21H23N3O3 — CID 9456576

IUPAC(3aS)-N-[2-(4-methylphenoxy)ethyl]-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide
SMILESCc1ccc(OCCNC(=O)c2ccc3c(c2)NC(=O)[C@@H]2CCCN32)cc1
InChIInChI=1S/C21H23N3O3/c1-14-4-7-16(8-5-14)27-12-10-22-20(25)15-6-9-18-17(13-15)23-21(26)19-3-2-11-24(18)19/h4-9,13,19H,2-3,10-12H2,1H3,(H,22,25)(H,23,26)/t19-/m0/s1
InChIKeyMJCVJJOGRBMOFJ-IBGZPJMESA-N
MW365.43 g/mol
LogP2.72
Rot. Bonds5

About (3aS)-N-[2-(4-methylphenoxy)ethyl]-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide

(3aS)-N-[2-(4-methylphenoxy)ethyl]-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide (PubChem CID 9456576) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is (3aS)-N-[2-(4-methylphenoxy)ethyl]-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide.

Molecular Properties

Compound Name(3aS)-N-[2-(4-methylphenoxy)ethyl]-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide
PubChem CID9456576
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Name(3aS)-N-[2-(4-methylphenoxy)ethyl]-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide
SMILESCc1ccc(OCCNC(=O)c2ccc3c(c2)NC(=O)[C@@H]2CCCN32)cc1
InChIInChI=1S/C21H23N3O3/c1-14-4-7-16(8-5-14)27-12-10-22-20(25)15-6-9-18-17(13-15)23-21(26)19-3-2-11-24(18)19/h4-9,13,19H,2-3,10-12H2,1H3,(H,22,25)(H,23,26)/t19-/m0/s1
InChIKeyMJCVJJOGRBMOFJ-IBGZPJMESA-N
XLogP2.72
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS)-N-[2-(4-methylphenoxy)ethyl]-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide?
The IUPAC name of (3aS)-N-[2-(4-methylphenoxy)ethyl]-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide (CID 9456576) is (3aS)-N-[2-(4-methylphenoxy)ethyl]-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide.
What is the SMILES notation for (3aS)-N-[2-(4-methylphenoxy)ethyl]-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide?
The canonical SMILES for (3aS)-N-[2-(4-methylphenoxy)ethyl]-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide is Cc1ccc(OCCNC(=O)c2ccc3c(c2)NC(=O)[C@@H]2CCCN32)cc1.
What is the InChIKey of (3aS)-N-[2-(4-methylphenoxy)ethyl]-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide?
The InChIKey is MJCVJJOGRBMOFJ-IBGZPJMESA-N. The full InChI is InChI=1S/C21H23N3O3/c1-14-4-7-16(8-5-14)27-12-10-22-20(25)15-6-9-18-17(13-15)23-21(26)19-3-2-11-24(18)19/h4-9,13,19H,2-3,10-12H2,1H3,(H,22,25)(H,23,26)/t19-/m0/s1.
What are the key properties of (3aS)-N-[2-(4-methylphenoxy)ethyl]-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide?
(3aS)-N-[2-(4-methylphenoxy)ethyl]-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide has a molecular weight of 365.43 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-N-[2-(4-methylphenoxy)ethyl]-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide is sourced from PubChem (CID 9456576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).