1-(4,4a,4b,5,6,7-hexahydrophenanthren-2-yl)-3-methyl-1,4,4a,5,6,7,8,8a-octahydroisoquinoline

C24H31N — CID 90269866

IUPAC1-(4,4a,4b,5,6,7-hexahydrophenanthren-2-yl)-3-methyl-1,4,4a,5,6,7,8,8a-octahydroisoquinoline
SMILESCC1=NC(C2=CCC3C(=C2)C=CC2=CCCCC23)C2CCCCC2C1
InChIInChI=1S/C24H31N/c1-16-14-18-7-3-5-9-23(18)24(25-16)20-12-13-22-19(15-20)11-10-17-6-2-4-8-21(17)22/h6,10-12,15,18,21-24H,2-5,7-9,13-14H2,1H3
InChIKeyZEWBGRLFVBXNMK-UHFFFAOYSA-N
MW333.52 g/mol
LogP6.20
Rot. Bonds1

About 1-(4,4a,4b,5,6,7-hexahydrophenanthren-2-yl)-3-methyl-1,4,4a,5,6,7,8,8a-octahydroisoquinoline

1-(4,4a,4b,5,6,7-hexahydrophenanthren-2-yl)-3-methyl-1,4,4a,5,6,7,8,8a-octahydroisoquinoline (PubChem CID 90269866) has the molecular formula C24H31N and a molecular weight of 333.52 g/mol. Its IUPAC name is 1-(4,4a,4b,5,6,7-hexahydrophenanthren-2-yl)-3-methyl-1,4,4a,5,6,7,8,8a-octahydroisoquinoline.

Molecular Properties

Compound Name1-(4,4a,4b,5,6,7-hexahydrophenanthren-2-yl)-3-methyl-1,4,4a,5,6,7,8,8a-octahydroisoquinoline
PubChem CID90269866
Molecular FormulaC24H31N
Molecular Weight333.52 g/mol
Exact Mass333.25
IUPAC Name1-(4,4a,4b,5,6,7-hexahydrophenanthren-2-yl)-3-methyl-1,4,4a,5,6,7,8,8a-octahydroisoquinoline
SMILESCC1=NC(C2=CCC3C(=C2)C=CC2=CCCCC23)C2CCCCC2C1
InChIInChI=1S/C24H31N/c1-16-14-18-7-3-5-9-23(18)24(25-16)20-12-13-22-19(15-20)11-10-17-6-2-4-8-21(17)22/h6,10-12,15,18,21-24H,2-5,7-9,13-14H2,1H3
InChIKeyZEWBGRLFVBXNMK-UHFFFAOYSA-N
XLogP6.20
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.52
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(4,4a,4b,5,6,7-hexahydrophenanthren-2-yl)-3-methyl-1,4,4a,5,6,7,8,8a-octahydroisoquinoline?
The IUPAC name of 1-(4,4a,4b,5,6,7-hexahydrophenanthren-2-yl)-3-methyl-1,4,4a,5,6,7,8,8a-octahydroisoquinoline (CID 90269866) is 1-(4,4a,4b,5,6,7-hexahydrophenanthren-2-yl)-3-methyl-1,4,4a,5,6,7,8,8a-octahydroisoquinoline.
What is the SMILES notation for 1-(4,4a,4b,5,6,7-hexahydrophenanthren-2-yl)-3-methyl-1,4,4a,5,6,7,8,8a-octahydroisoquinoline?
The canonical SMILES for 1-(4,4a,4b,5,6,7-hexahydrophenanthren-2-yl)-3-methyl-1,4,4a,5,6,7,8,8a-octahydroisoquinoline is CC1=NC(C2=CCC3C(=C2)C=CC2=CCCCC23)C2CCCCC2C1.
What is the InChIKey of 1-(4,4a,4b,5,6,7-hexahydrophenanthren-2-yl)-3-methyl-1,4,4a,5,6,7,8,8a-octahydroisoquinoline?
The InChIKey is ZEWBGRLFVBXNMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N/c1-16-14-18-7-3-5-9-23(18)24(25-16)20-12-13-22-19(15-20)11-10-17-6-2-4-8-21(17)22/h6,10-12,15,18,21-24H,2-5,7-9,13-14H2,1H3.
What are the key properties of 1-(4,4a,4b,5,6,7-hexahydrophenanthren-2-yl)-3-methyl-1,4,4a,5,6,7,8,8a-octahydroisoquinoline?
1-(4,4a,4b,5,6,7-hexahydrophenanthren-2-yl)-3-methyl-1,4,4a,5,6,7,8,8a-octahydroisoquinoline has a molecular weight of 333.52 g/mol, XLogP of 6.20, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4a,4b,5,6,7-hexahydrophenanthren-2-yl)-3-methyl-1,4,4a,5,6,7,8,8a-octahydroisoquinoline is sourced from PubChem (CID 90269866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).