1,2,3,5,6,7,8,9,10,10a-decahydropyrrolo[1,2-b]isoquinoline

C12H19N — CID 101497236

IUPAC1,2,3,5,6,7,8,9,10,10a-decahydropyrrolo[1,2-b]isoquinoline
SMILESC1CCC2=C(C1)CC1CCCN1C2
InChIInChI=1S/C12H19N/c1-2-5-11-9-13-7-3-6-12(13)8-10(11)4-1/h12H,1-9H2
InChIKeyYVIGTVNUFGLAKD-UHFFFAOYSA-N
MW177.29 g/mol
LogP2.73
Rot. Bonds

About 1,2,3,5,6,7,8,9,10,10a-decahydropyrrolo[1,2-b]isoquinoline

1,2,3,5,6,7,8,9,10,10a-decahydropyrrolo[1,2-b]isoquinoline (PubChem CID 101497236) has the molecular formula C12H19N and a molecular weight of 177.29 g/mol. Its IUPAC name is 1,2,3,5,6,7,8,9,10,10a-decahydropyrrolo[1,2-b]isoquinoline.

Molecular Properties

Compound Name1,2,3,5,6,7,8,9,10,10a-decahydropyrrolo[1,2-b]isoquinoline
PubChem CID101497236
Molecular FormulaC12H19N
Molecular Weight177.29 g/mol
Exact Mass177.15
IUPAC Name1,2,3,5,6,7,8,9,10,10a-decahydropyrrolo[1,2-b]isoquinoline
SMILESC1CCC2=C(C1)CC1CCCN1C2
InChIInChI=1S/C12H19N/c1-2-5-11-9-13-7-3-6-12(13)8-10(11)4-1/h12H,1-9H2
InChIKeyYVIGTVNUFGLAKD-UHFFFAOYSA-N
XLogP2.73
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.29
LogP ≤ 52.73
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

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CID 175727151
CID 175727151
1-cyclobutylpyrrolidin-3-one
CID 62416933
(8S)-14,16,23,25-tetraoxa-4-azaheptacyclo[18.7.0.02,10.04,8.011,19.013,17.022,26]heptacosa-1(27),2(10),11,13(17),18,20,22(26)-heptaene
CID 51352358
3-pyrrolidin-1-ylcyclopentan-1-one
CID 79643269
1-cyclohexyl-8-cyclopentyl-2,3,4,5,6,7-hexahydro-1,8-naphthyridine
CID 90070602
6-methyl-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-one
CID 69483483
1-cyclodecylpyrrolidin-3-one
CID 138676614
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3-methylidene-1-azabicyclo[3.2.0]heptane
CID 164875967
(8S)-8-(4-chlorophenyl)-1,2,3,5,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-one
CID 173320285

Frequently Asked Questions

What is the IUPAC name of 1,2,3,5,6,7,8,9,10,10a-decahydropyrrolo[1,2-b]isoquinoline?
The IUPAC name of 1,2,3,5,6,7,8,9,10,10a-decahydropyrrolo[1,2-b]isoquinoline (CID 101497236) is 1,2,3,5,6,7,8,9,10,10a-decahydropyrrolo[1,2-b]isoquinoline.
What is the SMILES notation for 1,2,3,5,6,7,8,9,10,10a-decahydropyrrolo[1,2-b]isoquinoline?
The canonical SMILES for 1,2,3,5,6,7,8,9,10,10a-decahydropyrrolo[1,2-b]isoquinoline is C1CCC2=C(C1)CC1CCCN1C2.
What is the InChIKey of 1,2,3,5,6,7,8,9,10,10a-decahydropyrrolo[1,2-b]isoquinoline?
The InChIKey is YVIGTVNUFGLAKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N/c1-2-5-11-9-13-7-3-6-12(13)8-10(11)4-1/h12H,1-9H2.
What are the key properties of 1,2,3,5,6,7,8,9,10,10a-decahydropyrrolo[1,2-b]isoquinoline?
1,2,3,5,6,7,8,9,10,10a-decahydropyrrolo[1,2-b]isoquinoline has a molecular weight of 177.29 g/mol, XLogP of 2.73, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,5,6,7,8,9,10,10a-decahydropyrrolo[1,2-b]isoquinoline is sourced from PubChem (CID 101497236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).