1,1-dimethoxy-3,4,4a,10b-tetrahydro-2H-phenanthridine

C15H19NO2 — CID 139929330

IUPAC1,1-dimethoxy-3,4,4a,10b-tetrahydro-2H-phenanthridine
SMILESCOC1(OC)CCCC2N=Cc3ccccc3C21
InChIInChI=1S/C15H19NO2/c1-17-15(18-2)9-5-8-13-14(15)12-7-4-3-6-11(12)10-16-13/h3-4,6-7,10,13-14H,5,8-9H2,1-2H3
InChIKeyZPRDAPPBRQZUOD-UHFFFAOYSA-N
MW245.32 g/mol
LogP2.74
Rot. Bonds2

About 1,1-dimethoxy-3,4,4a,10b-tetrahydro-2H-phenanthridine

1,1-dimethoxy-3,4,4a,10b-tetrahydro-2H-phenanthridine (PubChem CID 139929330) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is 1,1-dimethoxy-3,4,4a,10b-tetrahydro-2H-phenanthridine.

Molecular Properties

Compound Name1,1-dimethoxy-3,4,4a,10b-tetrahydro-2H-phenanthridine
PubChem CID139929330
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Name1,1-dimethoxy-3,4,4a,10b-tetrahydro-2H-phenanthridine
SMILESCOC1(OC)CCCC2N=Cc3ccccc3C21
InChIInChI=1S/C15H19NO2/c1-17-15(18-2)9-5-8-13-14(15)12-7-4-3-6-11(12)10-16-13/h3-4,6-7,10,13-14H,5,8-9H2,1-2H3
InChIKeyZPRDAPPBRQZUOD-UHFFFAOYSA-N
XLogP2.74
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-Ethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol
CID 140633805
1-Methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;hydrochloride
CID 141121513
1-Methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol
CID 141121514
(1-Methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl) hydrogen sulfate
CID 141121528
1-Methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-3-ol
CID 141121964

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethoxy-3,4,4a,10b-tetrahydro-2H-phenanthridine?
The IUPAC name of 1,1-dimethoxy-3,4,4a,10b-tetrahydro-2H-phenanthridine (CID 139929330) is 1,1-dimethoxy-3,4,4a,10b-tetrahydro-2H-phenanthridine.
What is the SMILES notation for 1,1-dimethoxy-3,4,4a,10b-tetrahydro-2H-phenanthridine?
The canonical SMILES for 1,1-dimethoxy-3,4,4a,10b-tetrahydro-2H-phenanthridine is COC1(OC)CCCC2N=Cc3ccccc3C21.
What is the InChIKey of 1,1-dimethoxy-3,4,4a,10b-tetrahydro-2H-phenanthridine?
The InChIKey is ZPRDAPPBRQZUOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2/c1-17-15(18-2)9-5-8-13-14(15)12-7-4-3-6-11(12)10-16-13/h3-4,6-7,10,13-14H,5,8-9H2,1-2H3.
What are the key properties of 1,1-dimethoxy-3,4,4a,10b-tetrahydro-2H-phenanthridine?
1,1-dimethoxy-3,4,4a,10b-tetrahydro-2H-phenanthridine has a molecular weight of 245.32 g/mol, XLogP of 2.74, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethoxy-3,4,4a,10b-tetrahydro-2H-phenanthridine is sourced from PubChem (CID 139929330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).