2-(pyridin-4-ylmethyl)-3,4,5,6,7,8-hexahydro-2H-phenanthren-1-one

C20H21NO — CID 15710343

IUPAC2-(pyridin-4-ylmethyl)-3,4,5,6,7,8-hexahydro-2H-phenanthren-1-one
SMILESO=C1c2ccc3c(c2CCC1Cc1ccncc1)CCCC3
InChIInChI=1S/C20H21NO/c22-20-16(13-14-9-11-21-12-10-14)6-7-18-17-4-2-1-3-15(17)5-8-19(18)20/h5,8-12,16H,1-4,6-7,13H2
InChIKeyMNAPGGQTVKMYIU-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.95
Rot. Bonds2

About 2-(pyridin-4-ylmethyl)-3,4,5,6,7,8-hexahydro-2H-phenanthren-1-one

2-(pyridin-4-ylmethyl)-3,4,5,6,7,8-hexahydro-2H-phenanthren-1-one (PubChem CID 15710343) has the molecular formula C20H21NO and a molecular weight of 291.39 g/mol. Its IUPAC name is 2-(pyridin-4-ylmethyl)-3,4,5,6,7,8-hexahydro-2H-phenanthren-1-one.

Molecular Properties

Compound Name2-(pyridin-4-ylmethyl)-3,4,5,6,7,8-hexahydro-2H-phenanthren-1-one
PubChem CID15710343
Molecular FormulaC20H21NO
Molecular Weight291.39 g/mol
Exact Mass291.16
IUPAC Name2-(pyridin-4-ylmethyl)-3,4,5,6,7,8-hexahydro-2H-phenanthren-1-one
SMILESO=C1c2ccc3c(c2CCC1Cc1ccncc1)CCCC3
InChIInChI=1S/C20H21NO/c22-20-16(13-14-9-11-21-12-10-14)6-7-18-17-4-2-1-3-15(17)5-8-19(18)20/h5,8-12,16H,1-4,6-7,13H2
InChIKeyMNAPGGQTVKMYIU-UHFFFAOYSA-N
XLogP3.95
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(pyridin-4-ylmethyl)-3,4,5,6,7,8-hexahydro-2H-phenanthren-1-one?
The IUPAC name of 2-(pyridin-4-ylmethyl)-3,4,5,6,7,8-hexahydro-2H-phenanthren-1-one (CID 15710343) is 2-(pyridin-4-ylmethyl)-3,4,5,6,7,8-hexahydro-2H-phenanthren-1-one.
What is the SMILES notation for 2-(pyridin-4-ylmethyl)-3,4,5,6,7,8-hexahydro-2H-phenanthren-1-one?
The canonical SMILES for 2-(pyridin-4-ylmethyl)-3,4,5,6,7,8-hexahydro-2H-phenanthren-1-one is O=C1c2ccc3c(c2CCC1Cc1ccncc1)CCCC3.
What is the InChIKey of 2-(pyridin-4-ylmethyl)-3,4,5,6,7,8-hexahydro-2H-phenanthren-1-one?
The InChIKey is MNAPGGQTVKMYIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO/c22-20-16(13-14-9-11-21-12-10-14)6-7-18-17-4-2-1-3-15(17)5-8-19(18)20/h5,8-12,16H,1-4,6-7,13H2.
What are the key properties of 2-(pyridin-4-ylmethyl)-3,4,5,6,7,8-hexahydro-2H-phenanthren-1-one?
2-(pyridin-4-ylmethyl)-3,4,5,6,7,8-hexahydro-2H-phenanthren-1-one has a molecular weight of 291.39 g/mol, XLogP of 3.95, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyridin-4-ylmethyl)-3,4,5,6,7,8-hexahydro-2H-phenanthren-1-one is sourced from PubChem (CID 15710343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).