(3aS)-7-methyl-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinoxaline

C12H16N2 — CID 82404880

IUPAC(3aS)-7-methyl-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinoxaline
SMILESCc1ccc2c(c1)NC[C@@H]1CCCN21
InChIInChI=1S/C12H16N2/c1-9-4-5-12-11(7-9)13-8-10-3-2-6-14(10)12/h4-5,7,10,13H,2-3,6,8H2,1H3/t10-/m0/s1
InChIKeyCWDBZXIJRYRJPQ-JTQLQIEISA-N
MW188.27 g/mol
LogP2.39
Rot. Bonds

About (3aS)-7-methyl-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinoxaline

(3aS)-7-methyl-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinoxaline (PubChem CID 82404880) has the molecular formula C12H16N2 and a molecular weight of 188.27 g/mol. Its IUPAC name is (3aS)-7-methyl-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinoxaline.

Molecular Properties

Compound Name(3aS)-7-methyl-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinoxaline
PubChem CID82404880
Molecular FormulaC12H16N2
Molecular Weight188.27 g/mol
Exact Mass188.13
IUPAC Name(3aS)-7-methyl-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinoxaline
SMILESCc1ccc2c(c1)NC[C@@H]1CCCN21
InChIInChI=1S/C12H16N2/c1-9-4-5-12-11(7-9)13-8-10-3-2-6-14(10)12/h4-5,7,10,13H,2-3,6,8H2,1H3/t10-/m0/s1
InChIKeyCWDBZXIJRYRJPQ-JTQLQIEISA-N
XLogP2.39
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5,6,6a,7,8,9,10,11-octahydroazepino[1,2-a]quinoxaline
CID 10488339
8-tert-butyl-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinoxaline
CID 84626454
6,6a,7,8,9,10-hexahydro-5H-pyrido[1,2-a]quinoxaline-3-carboxamide
CID 140650305
(6S)-2,8,12-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-triene
CID 82411081
8-chloro-9-methyl-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinoxaline
CID 84624318
4-methyl-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene
CID 81136966
9-methoxy-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinoxaline
CID 84620310
(5S,13S,21S)-1,3,9,11,17,19-hexazatetracyclo[19.3.0.05,9.013,17]tetracosane-2,10,18-trione
CID 71124222
(7aR)-1,2,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-3-one
CID 119094860
4-piperidin-3-yl-2,3-dihydro-1H-quinoxaline
CID 117030821
4-cyclopentyl-2,3-dihydro-1H-quinoxaline
CID 71683750
1-cyclopropyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1,5-benzodiazepine
CID 115502363

Frequently Asked Questions

What is the IUPAC name of (3aS)-7-methyl-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinoxaline?
The IUPAC name of (3aS)-7-methyl-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinoxaline (CID 82404880) is (3aS)-7-methyl-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinoxaline.
What is the SMILES notation for (3aS)-7-methyl-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinoxaline?
The canonical SMILES for (3aS)-7-methyl-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinoxaline is Cc1ccc2c(c1)NC[C@@H]1CCCN21.
What is the InChIKey of (3aS)-7-methyl-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinoxaline?
The InChIKey is CWDBZXIJRYRJPQ-JTQLQIEISA-N. The full InChI is InChI=1S/C12H16N2/c1-9-4-5-12-11(7-9)13-8-10-3-2-6-14(10)12/h4-5,7,10,13H,2-3,6,8H2,1H3/t10-/m0/s1.
What are the key properties of (3aS)-7-methyl-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinoxaline?
(3aS)-7-methyl-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinoxaline has a molecular weight of 188.27 g/mol, XLogP of 2.39, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-7-methyl-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinoxaline is sourced from PubChem (CID 82404880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).