(3aS,9aR)-5-methyl-1,2,3,3a,4,6,7,8,9,9a-decahydropyrrolo[1,2-a]quinoline

C13H21N — CID 102221641

IUPAC(3aS,9aR)-5-methyl-1,2,3,3a,4,6,7,8,9,9a-decahydropyrrolo[1,2-a]quinoline
SMILESCC1=C2CCCC[C@H]2N2CCC[C@H]2C1
InChIInChI=1S/C13H21N/c1-10-9-11-5-4-8-14(11)13-7-3-2-6-12(10)13/h11,13H,2-9H2,1H3/t11-,13+/m0/s1
InChIKeyVLLQDOBBQVRQMZ-WCQYABFASA-N
MW191.32 g/mol
LogP3.11
Rot. Bonds

About (3aS,9aR)-5-methyl-1,2,3,3a,4,6,7,8,9,9a-decahydropyrrolo[1,2-a]quinoline

(3aS,9aR)-5-methyl-1,2,3,3a,4,6,7,8,9,9a-decahydropyrrolo[1,2-a]quinoline (PubChem CID 102221641) has the molecular formula C13H21N and a molecular weight of 191.32 g/mol. Its IUPAC name is (3aS,9aR)-5-methyl-1,2,3,3a,4,6,7,8,9,9a-decahydropyrrolo[1,2-a]quinoline.

Molecular Properties

Compound Name(3aS,9aR)-5-methyl-1,2,3,3a,4,6,7,8,9,9a-decahydropyrrolo[1,2-a]quinoline
PubChem CID102221641
Molecular FormulaC13H21N
Molecular Weight191.32 g/mol
Exact Mass191.17
IUPAC Name(3aS,9aR)-5-methyl-1,2,3,3a,4,6,7,8,9,9a-decahydropyrrolo[1,2-a]quinoline
SMILESCC1=C2CCCC[C@H]2N2CCC[C@H]2C1
InChIInChI=1S/C13H21N/c1-10-9-11-5-4-8-14(11)13-7-3-2-6-12(10)13/h11,13H,2-9H2,1H3/t11-,13+/m0/s1
InChIKeyVLLQDOBBQVRQMZ-WCQYABFASA-N
XLogP3.11
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.32
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Pyrrolo(2,1-a)isoquinoline, 1,2,3,5,6,7,8,9,10,10b-decahydro-5,5-dimethyl-
CID 3057986
2,5-Dimethyl-1-(2-methylcyclohexen-1-yl)pyrrolidine
CID 134992735
(2R,5R)-2,5-dimethyl-1-(2-methylcyclohexen-1-yl)pyrrolidine
CID 134996456
(8aS,9aR)-9-methyl-1,2,3,4,5,6,7,8,8a,9a-decahydrocarbazole
CID 14003986
(8aS,9aS)-9-methyl-1,2,3,4,5,6,7,8,8a,9a-decahydrocarbazole
CID 21796427
Gosodesmine
CID 177844131
2,3,4,5,6,7,8,8a,9,9a-Decahydro-9-methyl-1H-carbazole
CID 14003985
8,9-dimethyl-2,3,5,6,7,9a-hexahydro-1H-pyrrolo[1,2-a]azepine
CID 21040104
8,9-dimethyl-2,3,4,6,7,9a-hexahydro-1H-quinolizine
CID 21040113
1-(Cyclohexen-1-ylmethyl)-2-methylpyrrolidine
CID 53642983
CID 58681482
CID 58681482
CID 58681489
CID 58681489

Frequently Asked Questions

What is the IUPAC name of (3aS,9aR)-5-methyl-1,2,3,3a,4,6,7,8,9,9a-decahydropyrrolo[1,2-a]quinoline?
The IUPAC name of (3aS,9aR)-5-methyl-1,2,3,3a,4,6,7,8,9,9a-decahydropyrrolo[1,2-a]quinoline (CID 102221641) is (3aS,9aR)-5-methyl-1,2,3,3a,4,6,7,8,9,9a-decahydropyrrolo[1,2-a]quinoline.
What is the SMILES notation for (3aS,9aR)-5-methyl-1,2,3,3a,4,6,7,8,9,9a-decahydropyrrolo[1,2-a]quinoline?
The canonical SMILES for (3aS,9aR)-5-methyl-1,2,3,3a,4,6,7,8,9,9a-decahydropyrrolo[1,2-a]quinoline is CC1=C2CCCC[C@H]2N2CCC[C@H]2C1.
What is the InChIKey of (3aS,9aR)-5-methyl-1,2,3,3a,4,6,7,8,9,9a-decahydropyrrolo[1,2-a]quinoline?
The InChIKey is VLLQDOBBQVRQMZ-WCQYABFASA-N. The full InChI is InChI=1S/C13H21N/c1-10-9-11-5-4-8-14(11)13-7-3-2-6-12(10)13/h11,13H,2-9H2,1H3/t11-,13+/m0/s1.
What are the key properties of (3aS,9aR)-5-methyl-1,2,3,3a,4,6,7,8,9,9a-decahydropyrrolo[1,2-a]quinoline?
(3aS,9aR)-5-methyl-1,2,3,3a,4,6,7,8,9,9a-decahydropyrrolo[1,2-a]quinoline has a molecular weight of 191.32 g/mol, XLogP of 3.11, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9aR)-5-methyl-1,2,3,3a,4,6,7,8,9,9a-decahydropyrrolo[1,2-a]quinoline is sourced from PubChem (CID 102221641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).