4a,5,6,8,9,10,10a,10b-octahydrophenanthridine

C13H17N — CID 19093627

IUPAC4a,5,6,8,9,10,10a,10b-octahydrophenanthridine
SMILESC1=CC2NCC3=CCCCC3C2C=C1
InChIInChI=1S/C13H17N/c1-2-6-11-10(5-1)9-14-13-8-4-3-7-12(11)13/h3-5,7-8,11-14H,1-2,6,9H2
InChIKeyHYKGWYCZXUYCAL-UHFFFAOYSA-N
MW187.29 g/mol
LogP2.43
Rot. Bonds

About 4a,5,6,8,9,10,10a,10b-octahydrophenanthridine

4a,5,6,8,9,10,10a,10b-octahydrophenanthridine (PubChem CID 19093627) has the molecular formula C13H17N and a molecular weight of 187.29 g/mol. Its IUPAC name is 4a,5,6,8,9,10,10a,10b-octahydrophenanthridine.

Molecular Properties

Compound Name4a,5,6,8,9,10,10a,10b-octahydrophenanthridine
PubChem CID19093627
Molecular FormulaC13H17N
Molecular Weight187.29 g/mol
Exact Mass187.14
IUPAC Name4a,5,6,8,9,10,10a,10b-octahydrophenanthridine
SMILESC1=CC2NCC3=CCCCC3C2C=C1
InChIInChI=1S/C13H17N/c1-2-6-11-10(5-1)9-14-13-8-4-3-7-12(11)13/h3-5,7-8,11-14H,1-2,6,9H2
InChIKeyHYKGWYCZXUYCAL-UHFFFAOYSA-N
XLogP2.43
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.29
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Hexadiline
CID 219119
Octahydrobenzo(f)quinoline
CID 67192496
Octahydrophenanthridine
CID 21749135
1,2,3,4,10a,10b-Hexahydrobenzo[f]isoquinoline
CID 53797068
Octahydrobenz[h]isoquinoline
CID 56633701
Octahydrobenzoquinoline
CID 67195051
Octahydrobenzo[g]quinoline
CID 69368048
Hexahydrobenzo[f]quinoline
CID 88521331
Octahydro-benz[g]isochinoline
CID 129648171
trans-Octahydrobenzo(f)quinoline
CID 129670051
trans-Octahydrobenzo[g]quinoline
CID 129712244
Octahydrodibenzoquinoline
CID 129724134

Frequently Asked Questions

What is the IUPAC name of 4a,5,6,8,9,10,10a,10b-octahydrophenanthridine?
The IUPAC name of 4a,5,6,8,9,10,10a,10b-octahydrophenanthridine (CID 19093627) is 4a,5,6,8,9,10,10a,10b-octahydrophenanthridine.
What is the SMILES notation for 4a,5,6,8,9,10,10a,10b-octahydrophenanthridine?
The canonical SMILES for 4a,5,6,8,9,10,10a,10b-octahydrophenanthridine is C1=CC2NCC3=CCCCC3C2C=C1.
What is the InChIKey of 4a,5,6,8,9,10,10a,10b-octahydrophenanthridine?
The InChIKey is HYKGWYCZXUYCAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N/c1-2-6-11-10(5-1)9-14-13-8-4-3-7-12(11)13/h3-5,7-8,11-14H,1-2,6,9H2.
What are the key properties of 4a,5,6,8,9,10,10a,10b-octahydrophenanthridine?
4a,5,6,8,9,10,10a,10b-octahydrophenanthridine has a molecular weight of 187.29 g/mol, XLogP of 2.43, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4a,5,6,8,9,10,10a,10b-octahydrophenanthridine is sourced from PubChem (CID 19093627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).