(9bS)-9b-methyl-1,2,3,5,5a,6,7,8,9,9a-decahydropyrrolo[2,1-a]isoindole

C12H21N — CID 142951747

IUPAC(9bS)-9b-methyl-1,2,3,5,5a,6,7,8,9,9a-decahydropyrrolo[2,1-a]isoindole
SMILESC[C@@]12CCCN1CC1CCCCC12
InChIInChI=1S/C12H21N/c1-12-7-4-8-13(12)9-10-5-2-3-6-11(10)12/h10-11H,2-9H2,1H3/t10?,11?,12-/m0/s1
InChIKeyMQJKMMASYJDCEJ-MCIGGMRASA-N
MW179.31 g/mol
LogP2.66
Rot. Bonds

About (9bS)-9b-methyl-1,2,3,5,5a,6,7,8,9,9a-decahydropyrrolo[2,1-a]isoindole

(9bS)-9b-methyl-1,2,3,5,5a,6,7,8,9,9a-decahydropyrrolo[2,1-a]isoindole (PubChem CID 142951747) has the molecular formula C12H21N and a molecular weight of 179.31 g/mol. Its IUPAC name is (9bS)-9b-methyl-1,2,3,5,5a,6,7,8,9,9a-decahydropyrrolo[2,1-a]isoindole.

Molecular Properties

Compound Name(9bS)-9b-methyl-1,2,3,5,5a,6,7,8,9,9a-decahydropyrrolo[2,1-a]isoindole
PubChem CID142951747
Molecular FormulaC12H21N
Molecular Weight179.31 g/mol
Exact Mass179.17
IUPAC Name(9bS)-9b-methyl-1,2,3,5,5a,6,7,8,9,9a-decahydropyrrolo[2,1-a]isoindole
SMILESC[C@@]12CCCN1CC1CCCCC12
InChIInChI=1S/C12H21N/c1-12-7-4-8-13(12)9-10-5-2-3-6-11(10)12/h10-11H,2-9H2,1H3/t10?,11?,12-/m0/s1
InChIKeyMQJKMMASYJDCEJ-MCIGGMRASA-N
XLogP2.66
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.31
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (9bS)-9b-methyl-1,2,3,5,5a,6,7,8,9,9a-decahydropyrrolo[2,1-a]isoindole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9bS)-9b-methyl-1,2,3,5,5a,6,7,8,9,9a-decahydropyrrolo[2,1-a]isoindole?
The IUPAC name of (9bS)-9b-methyl-1,2,3,5,5a,6,7,8,9,9a-decahydropyrrolo[2,1-a]isoindole (CID 142951747) is (9bS)-9b-methyl-1,2,3,5,5a,6,7,8,9,9a-decahydropyrrolo[2,1-a]isoindole.
What is the SMILES notation for (9bS)-9b-methyl-1,2,3,5,5a,6,7,8,9,9a-decahydropyrrolo[2,1-a]isoindole?
The canonical SMILES for (9bS)-9b-methyl-1,2,3,5,5a,6,7,8,9,9a-decahydropyrrolo[2,1-a]isoindole is C[C@@]12CCCN1CC1CCCCC12.
What is the InChIKey of (9bS)-9b-methyl-1,2,3,5,5a,6,7,8,9,9a-decahydropyrrolo[2,1-a]isoindole?
The InChIKey is MQJKMMASYJDCEJ-MCIGGMRASA-N. The full InChI is InChI=1S/C12H21N/c1-12-7-4-8-13(12)9-10-5-2-3-6-11(10)12/h10-11H,2-9H2,1H3/t10?,11?,12-/m0/s1.
What are the key properties of (9bS)-9b-methyl-1,2,3,5,5a,6,7,8,9,9a-decahydropyrrolo[2,1-a]isoindole?
(9bS)-9b-methyl-1,2,3,5,5a,6,7,8,9,9a-decahydropyrrolo[2,1-a]isoindole has a molecular weight of 179.31 g/mol, XLogP of 2.66, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (9bS)-9b-methyl-1,2,3,5,5a,6,7,8,9,9a-decahydropyrrolo[2,1-a]isoindole is sourced from PubChem (CID 142951747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).