4,4a,5,6,7,8,8a,9-octahydro-1H-pyrrolo[3,2-g]isoquinoline

C11H16N2 — CID 18936213

IUPAC4,4a,5,6,7,8,8a,9-octahydro-1H-pyrrolo[3,2-g]isoquinoline
SMILESc1cc2c([nH]1)CC1CNCCC1C2
InChIInChI=1S/C11H16N2/c1-3-12-7-10-6-11-9(2-4-13-11)5-8(1)10/h2,4,8,10,12-13H,1,3,5-7H2
InChIKeyVDEXNXKHJQHXRU-UHFFFAOYSA-N
MW176.26 g/mol
LogP1.34
Rot. Bonds

About 4,4a,5,6,7,8,8a,9-octahydro-1H-pyrrolo[3,2-g]isoquinoline

4,4a,5,6,7,8,8a,9-octahydro-1H-pyrrolo[3,2-g]isoquinoline (PubChem CID 18936213) has the molecular formula C11H16N2 and a molecular weight of 176.26 g/mol. Its IUPAC name is 4,4a,5,6,7,8,8a,9-octahydro-1H-pyrrolo[3,2-g]isoquinoline.

Molecular Properties

Compound Name4,4a,5,6,7,8,8a,9-octahydro-1H-pyrrolo[3,2-g]isoquinoline
PubChem CID18936213
Molecular FormulaC11H16N2
Molecular Weight176.26 g/mol
Exact Mass176.13
IUPAC Name4,4a,5,6,7,8,8a,9-octahydro-1H-pyrrolo[3,2-g]isoquinoline
SMILESc1cc2c([nH]1)CC1CNCCC1C2
InChIInChI=1S/C11H16N2/c1-3-12-7-10-6-11-9(2-4-13-11)5-8(1)10/h2,4,8,10,12-13H,1,3,5-7H2
InChIKeyVDEXNXKHJQHXRU-UHFFFAOYSA-N
XLogP1.34
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

(3R,8R)-13-amino-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),12,14-trien-10-one
CID 54520436
1,2,3,4,4a,5,6,7,8,8a-decahydro-2,6-naphthyridine
CID 5255831
2,4,4a,5,6,7,8,8a-octahydro-1H-2,7-naphthyridin-3-one
CID 105430139
(4aS,10aR)-2,3,4,4a,10,10a-hexahydro-1H-benzo[g]isoquinolin-5-one
CID 70605169
7-methylidene-2,3,4,4a,5,6,8,8a-octahydro-1H-isoquinoline
CID 90686018
7,10-dimethyl-2,3,4,4a,5,10a-hexahydro-1H-benzo[b][1,7]naphthyridine
CID 115007316
3-cyclopropylpyrrolidine;hydrochloride
CID 162517794
10-methyl-2,3,4,4a,5,10a-hexahydro-1H-benzo[b][1,7]naphthyridin-8-ol
CID 115007297
(4aS,8aR)-1,4,4a,5,6,7,8,8a-octahydropyrano[4,3-c]pyridin-3-one
CID 165083138
5-methyl-4-piperidin-4-yl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridine
CID 84740286
1,4,5,6,7,8-hexahydropyrrolo[2,3-c]azepine
CID 58443090
(4aS,10aR)-1,2,3,4,4a,5,6,7,8,9,10,10a-dodecahydrocycloocta[c]pyridine
CID 164752917

Frequently Asked Questions

What is the IUPAC name of 4,4a,5,6,7,8,8a,9-octahydro-1H-pyrrolo[3,2-g]isoquinoline?
The IUPAC name of 4,4a,5,6,7,8,8a,9-octahydro-1H-pyrrolo[3,2-g]isoquinoline (CID 18936213) is 4,4a,5,6,7,8,8a,9-octahydro-1H-pyrrolo[3,2-g]isoquinoline.
What is the SMILES notation for 4,4a,5,6,7,8,8a,9-octahydro-1H-pyrrolo[3,2-g]isoquinoline?
The canonical SMILES for 4,4a,5,6,7,8,8a,9-octahydro-1H-pyrrolo[3,2-g]isoquinoline is c1cc2c([nH]1)CC1CNCCC1C2.
What is the InChIKey of 4,4a,5,6,7,8,8a,9-octahydro-1H-pyrrolo[3,2-g]isoquinoline?
The InChIKey is VDEXNXKHJQHXRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2/c1-3-12-7-10-6-11-9(2-4-13-11)5-8(1)10/h2,4,8,10,12-13H,1,3,5-7H2.
What are the key properties of 4,4a,5,6,7,8,8a,9-octahydro-1H-pyrrolo[3,2-g]isoquinoline?
4,4a,5,6,7,8,8a,9-octahydro-1H-pyrrolo[3,2-g]isoquinoline has a molecular weight of 176.26 g/mol, XLogP of 1.34, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4a,5,6,7,8,8a,9-octahydro-1H-pyrrolo[3,2-g]isoquinoline is sourced from PubChem (CID 18936213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).