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

C21H30N4O2 — CID 41036602

IUPAC(3aS)-N-(2-methyl-2-piperidin-1-ylpropyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide
SMILESCC(C)(CNC(=O)c1ccc2c(c1)NC(=O)[C@@H]1CCCN21)N1CCCCC1
InChIInChI=1S/C21H30N4O2/c1-21(2,24-10-4-3-5-11-24)14-22-19(26)15-8-9-17-16(13-15)23-20(27)18-7-6-12-25(17)18/h8-9,13,18H,3-7,10-12,14H2,1-2H3,(H,22,26)(H,23,27)/t18-/m0/s1
InChIKeyCTIDNXHWIAHPKI-SFHVURJKSA-N
MW370.50 g/mol
LogP2.60
Rot. Bonds4

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

(3aS)-N-(2-methyl-2-piperidin-1-ylpropyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide (PubChem CID 41036602) has the molecular formula C21H30N4O2 and a molecular weight of 370.50 g/mol. Its IUPAC name is (3aS)-N-(2-methyl-2-piperidin-1-ylpropyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide.

Molecular Properties

Compound Name(3aS)-N-(2-methyl-2-piperidin-1-ylpropyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide
PubChem CID41036602
Molecular FormulaC21H30N4O2
Molecular Weight370.50 g/mol
Exact Mass370.24
IUPAC Name(3aS)-N-(2-methyl-2-piperidin-1-ylpropyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide
SMILESCC(C)(CNC(=O)c1ccc2c(c1)NC(=O)[C@@H]1CCCN21)N1CCCCC1
InChIInChI=1S/C21H30N4O2/c1-21(2,24-10-4-3-5-11-24)14-22-19(26)15-8-9-17-16(13-15)23-20(27)18-7-6-12-25(17)18/h8-9,13,18H,3-7,10-12,14H2,1-2H3,(H,22,26)(H,23,27)/t18-/m0/s1
InChIKeyCTIDNXHWIAHPKI-SFHVURJKSA-N
XLogP2.60
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aS)-N-(2-methyl-2-piperidin-1-ylpropyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide?
The IUPAC name of (3aS)-N-(2-methyl-2-piperidin-1-ylpropyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide (CID 41036602) is (3aS)-N-(2-methyl-2-piperidin-1-ylpropyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide.
What is the SMILES notation for (3aS)-N-(2-methyl-2-piperidin-1-ylpropyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide?
The canonical SMILES for (3aS)-N-(2-methyl-2-piperidin-1-ylpropyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide is CC(C)(CNC(=O)c1ccc2c(c1)NC(=O)[C@@H]1CCCN21)N1CCCCC1.
What is the InChIKey of (3aS)-N-(2-methyl-2-piperidin-1-ylpropyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide?
The InChIKey is CTIDNXHWIAHPKI-SFHVURJKSA-N. The full InChI is InChI=1S/C21H30N4O2/c1-21(2,24-10-4-3-5-11-24)14-22-19(26)15-8-9-17-16(13-15)23-20(27)18-7-6-12-25(17)18/h8-9,13,18H,3-7,10-12,14H2,1-2H3,(H,22,26)(H,23,27)/t18-/m0/s1.
What are the key properties of (3aS)-N-(2-methyl-2-piperidin-1-ylpropyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide?
(3aS)-N-(2-methyl-2-piperidin-1-ylpropyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide has a molecular weight of 370.50 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-N-(2-methyl-2-piperidin-1-ylpropyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide is sourced from PubChem (CID 41036602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).