(9aS,9bR,11aR)-11a-methyl-5,5a,6,7,8,9,9a,9b,10,11-decahydrocyclopenta[c]phenanthridine

C17H23N — CID 70587683

IUPAC(9aS,9bR,11aR)-11a-methyl-5,5a,6,7,8,9,9a,9b,10,11-decahydrocyclopenta[c]phenanthridine
SMILESC[C@@]12C=CC=C1C1=NCC3CCCC[C@@H]3[C@H]1CC2
InChIInChI=1S/C17H23N/c1-17-9-4-7-15(17)16-14(8-10-17)13-6-3-2-5-12(13)11-18-16/h4,7,9,12-14H,2-3,5-6,8,10-11H2,1H3/t12?,13-,14+,17-/m0/s1
InChIKeyYFRCASLDODTMQW-PLTIAYLTSA-N
MW241.38 g/mol
LogP4.16
Rot. Bonds

About (9aS,9bR,11aR)-11a-methyl-5,5a,6,7,8,9,9a,9b,10,11-decahydrocyclopenta[c]phenanthridine

(9aS,9bR,11aR)-11a-methyl-5,5a,6,7,8,9,9a,9b,10,11-decahydrocyclopenta[c]phenanthridine (PubChem CID 70587683) has the molecular formula C17H23N and a molecular weight of 241.38 g/mol. Its IUPAC name is (9aS,9bR,11aR)-11a-methyl-5,5a,6,7,8,9,9a,9b,10,11-decahydrocyclopenta[c]phenanthridine.

Molecular Properties

Compound Name(9aS,9bR,11aR)-11a-methyl-5,5a,6,7,8,9,9a,9b,10,11-decahydrocyclopenta[c]phenanthridine
PubChem CID70587683
Molecular FormulaC17H23N
Molecular Weight241.38 g/mol
Exact Mass241.18
IUPAC Name(9aS,9bR,11aR)-11a-methyl-5,5a,6,7,8,9,9a,9b,10,11-decahydrocyclopenta[c]phenanthridine
SMILESC[C@@]12C=CC=C1C1=NCC3CCCC[C@@H]3[C@H]1CC2
InChIInChI=1S/C17H23N/c1-17-9-4-7-15(17)16-14(8-10-17)13-6-3-2-5-12(13)11-18-16/h4,7,9,12-14H,2-3,5-6,8,10-11H2,1H3/t12?,13-,14+,17-/m0/s1
InChIKeyYFRCASLDODTMQW-PLTIAYLTSA-N
XLogP4.16
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.38
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (9aS,9bR,11aR)-11a-methyl-5,5a,6,7,8,9,9a,9b,10,11-decahydrocyclopenta[c]phenanthridine?
The IUPAC name of (9aS,9bR,11aR)-11a-methyl-5,5a,6,7,8,9,9a,9b,10,11-decahydrocyclopenta[c]phenanthridine (CID 70587683) is (9aS,9bR,11aR)-11a-methyl-5,5a,6,7,8,9,9a,9b,10,11-decahydrocyclopenta[c]phenanthridine.
What is the SMILES notation for (9aS,9bR,11aR)-11a-methyl-5,5a,6,7,8,9,9a,9b,10,11-decahydrocyclopenta[c]phenanthridine?
The canonical SMILES for (9aS,9bR,11aR)-11a-methyl-5,5a,6,7,8,9,9a,9b,10,11-decahydrocyclopenta[c]phenanthridine is C[C@@]12C=CC=C1C1=NCC3CCCC[C@@H]3[C@H]1CC2.
What is the InChIKey of (9aS,9bR,11aR)-11a-methyl-5,5a,6,7,8,9,9a,9b,10,11-decahydrocyclopenta[c]phenanthridine?
The InChIKey is YFRCASLDODTMQW-PLTIAYLTSA-N. The full InChI is InChI=1S/C17H23N/c1-17-9-4-7-15(17)16-14(8-10-17)13-6-3-2-5-12(13)11-18-16/h4,7,9,12-14H,2-3,5-6,8,10-11H2,1H3/t12?,13-,14+,17-/m0/s1.
What are the key properties of (9aS,9bR,11aR)-11a-methyl-5,5a,6,7,8,9,9a,9b,10,11-decahydrocyclopenta[c]phenanthridine?
(9aS,9bR,11aR)-11a-methyl-5,5a,6,7,8,9,9a,9b,10,11-decahydrocyclopenta[c]phenanthridine has a molecular weight of 241.38 g/mol, XLogP of 4.16, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (9aS,9bR,11aR)-11a-methyl-5,5a,6,7,8,9,9a,9b,10,11-decahydrocyclopenta[c]phenanthridine is sourced from PubChem (CID 70587683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).