3a,4,6,9,9a,9b-hexahydro-1H-pyrrolo[3,4-c]quinoline

C11H14N2 — CID 57290287

IUPAC3a,4,6,9,9a,9b-hexahydro-1H-pyrrolo[3,4-c]quinoline
SMILESC1=CCC2C(=NCC3C=NCC32)C1
InChIInChI=1S/C11H14N2/c1-2-4-11-9(3-1)10-7-12-5-8(10)6-13-11/h1-2,5,8-10H,3-4,6-7H2
InChIKeyBBTSXBCXCBZUQK-UHFFFAOYSA-N
MW174.25 g/mol
LogP1.72
Rot. Bonds

About 3a,4,6,9,9a,9b-hexahydro-1H-pyrrolo[3,4-c]quinoline

3a,4,6,9,9a,9b-hexahydro-1H-pyrrolo[3,4-c]quinoline (PubChem CID 57290287) has the molecular formula C11H14N2 and a molecular weight of 174.25 g/mol. Its IUPAC name is 3a,4,6,9,9a,9b-hexahydro-1H-pyrrolo[3,4-c]quinoline.

Molecular Properties

Compound Name3a,4,6,9,9a,9b-hexahydro-1H-pyrrolo[3,4-c]quinoline
PubChem CID57290287
Molecular FormulaC11H14N2
Molecular Weight174.25 g/mol
Exact Mass174.12
IUPAC Name3a,4,6,9,9a,9b-hexahydro-1H-pyrrolo[3,4-c]quinoline
SMILESC1=CCC2C(=NCC3C=NCC32)C1
InChIInChI=1S/C11H14N2/c1-2-4-11-9(3-1)10-7-12-5-8(10)6-13-11/h1-2,5,8-10H,3-4,6-7H2
InChIKeyBBTSXBCXCBZUQK-UHFFFAOYSA-N
XLogP1.72
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.25
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,3,4,4a,5,6-Hexahydroquinoline
CID 11062444
3,4,4a,5,8,8a-Hexahydroisoquinoline
CID 123941003
3a,4,8,9,9a,9b-hexahydro-3H-pyrrolo[3,2-c]quinoline
CID 91047369
3a,7,8,8a,9,9a-hexahydro-3H-cyclopenta[b]quinoline
CID 123552988
1,4,6,6a,10a,10b-Hexahydrobenzo[c][1,6]naphthyridine
CID 53805899
8,9,9a,9b-tetrahydro-4aH-pyrido[4,3-b]indole
CID 53954006
2,4,9a,9b-tetrahydro-1H-benzo[e]indole
CID 54265109
3,3a,4,7-tetrahydro-2H-indole
CID 54297230
3,3a,4,6a,9,9b-hexahydro-2H-benzo[de]quinoline
CID 56616023
3,9-Diazatricyclo[6.4.1.04,13]trideca-3,6,9,11-tetraene
CID 56993502
4,4a,4b,8a-tetrahydro-1H-pyrido[3,4-b]indole
CID 57046091
2,4,5,5a,9a,9b-hexahydro-1H-benzo[e]indole
CID 57068399

Frequently Asked Questions

What is the IUPAC name of 3a,4,6,9,9a,9b-hexahydro-1H-pyrrolo[3,4-c]quinoline?
The IUPAC name of 3a,4,6,9,9a,9b-hexahydro-1H-pyrrolo[3,4-c]quinoline (CID 57290287) is 3a,4,6,9,9a,9b-hexahydro-1H-pyrrolo[3,4-c]quinoline.
What is the SMILES notation for 3a,4,6,9,9a,9b-hexahydro-1H-pyrrolo[3,4-c]quinoline?
The canonical SMILES for 3a,4,6,9,9a,9b-hexahydro-1H-pyrrolo[3,4-c]quinoline is C1=CCC2C(=NCC3C=NCC32)C1.
What is the InChIKey of 3a,4,6,9,9a,9b-hexahydro-1H-pyrrolo[3,4-c]quinoline?
The InChIKey is BBTSXBCXCBZUQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2/c1-2-4-11-9(3-1)10-7-12-5-8(10)6-13-11/h1-2,5,8-10H,3-4,6-7H2.
What are the key properties of 3a,4,6,9,9a,9b-hexahydro-1H-pyrrolo[3,4-c]quinoline?
3a,4,6,9,9a,9b-hexahydro-1H-pyrrolo[3,4-c]quinoline has a molecular weight of 174.25 g/mol, XLogP of 1.72, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3a,4,6,9,9a,9b-hexahydro-1H-pyrrolo[3,4-c]quinoline is sourced from PubChem (CID 57290287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).