4-[[(8R,9S,13S,14S,17S)-13-methyl-17-pyrrolidin-1-yl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxymethyl]pyridine

C28H36N2O — CID 171354607

IUPAC4-[[(8R,9S,13S,14S,17S)-13-methyl-17-pyrrolidin-1-yl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxymethyl]pyridine
SMILESC[C@]12CC[C@@H]3c4ccc(OCc5ccncc5)cc4CC[C@H]3[C@@H]1CC[C@@H]2N1CCCC1
InChIInChI=1S/C28H36N2O/c1-28-13-10-24-23-7-5-22(31-19-20-11-14-29-15-12-20)18-21(23)4-6-25(24)26(28)8-9-27(28)30-16-2-3-17-30/h5,7,11-12,14-15,18,24-27H,2-4,6,8-10,13,16-17,19H2,1H3/t24-,25-,26+,27+,28+/m1/s1
InChIKeyFZCOANZFSQVZEL-MASCHLQQSA-N
MW416.61 g/mol
LogP5.98
Rot. Bonds4

About 4-[[(8R,9S,13S,14S,17S)-13-methyl-17-pyrrolidin-1-yl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxymethyl]pyridine

4-[[(8R,9S,13S,14S,17S)-13-methyl-17-pyrrolidin-1-yl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxymethyl]pyridine (PubChem CID 171354607) has the molecular formula C28H36N2O and a molecular weight of 416.61 g/mol. Its IUPAC name is 4-[[(8R,9S,13S,14S,17S)-13-methyl-17-pyrrolidin-1-yl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxymethyl]pyridine.

Molecular Properties

Compound Name4-[[(8R,9S,13S,14S,17S)-13-methyl-17-pyrrolidin-1-yl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxymethyl]pyridine
PubChem CID171354607
Molecular FormulaC28H36N2O
Molecular Weight416.61 g/mol
Exact Mass416.28
IUPAC Name4-[[(8R,9S,13S,14S,17S)-13-methyl-17-pyrrolidin-1-yl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxymethyl]pyridine
SMILESC[C@]12CC[C@@H]3c4ccc(OCc5ccncc5)cc4CC[C@H]3[C@@H]1CC[C@@H]2N1CCCC1
InChIInChI=1S/C28H36N2O/c1-28-13-10-24-23-7-5-22(31-19-20-11-14-29-15-12-20)18-21(23)4-6-25(24)26(28)8-9-27(28)30-16-2-3-17-30/h5,7,11-12,14-15,18,24-27H,2-4,6,8-10,13,16-17,19H2,1H3/t24-,25-,26+,27+,28+/m1/s1
InChIKeyFZCOANZFSQVZEL-MASCHLQQSA-N
XLogP5.98
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.61
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-[[(8R,9S,13S,14S,17S)-13-methyl-17-pyrrolidin-1-yl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxymethyl]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(8R,9S,13S,14S,17S)-13-methyl-17-pyrrolidin-1-yl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxymethyl]pyridine?
The IUPAC name of 4-[[(8R,9S,13S,14S,17S)-13-methyl-17-pyrrolidin-1-yl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxymethyl]pyridine (CID 171354607) is 4-[[(8R,9S,13S,14S,17S)-13-methyl-17-pyrrolidin-1-yl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxymethyl]pyridine.
What is the SMILES notation for 4-[[(8R,9S,13S,14S,17S)-13-methyl-17-pyrrolidin-1-yl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxymethyl]pyridine?
The canonical SMILES for 4-[[(8R,9S,13S,14S,17S)-13-methyl-17-pyrrolidin-1-yl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxymethyl]pyridine is C[C@]12CC[C@@H]3c4ccc(OCc5ccncc5)cc4CC[C@H]3[C@@H]1CC[C@@H]2N1CCCC1.
What is the InChIKey of 4-[[(8R,9S,13S,14S,17S)-13-methyl-17-pyrrolidin-1-yl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxymethyl]pyridine?
The InChIKey is FZCOANZFSQVZEL-MASCHLQQSA-N. The full InChI is InChI=1S/C28H36N2O/c1-28-13-10-24-23-7-5-22(31-19-20-11-14-29-15-12-20)18-21(23)4-6-25(24)26(28)8-9-27(28)30-16-2-3-17-30/h5,7,11-12,14-15,18,24-27H,2-4,6,8-10,13,16-17,19H2,1H3/t24-,25-,26+,27+,28+/m1/s1.
What are the key properties of 4-[[(8R,9S,13S,14S,17S)-13-methyl-17-pyrrolidin-1-yl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxymethyl]pyridine?
4-[[(8R,9S,13S,14S,17S)-13-methyl-17-pyrrolidin-1-yl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxymethyl]pyridine has a molecular weight of 416.61 g/mol, XLogP of 5.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(8R,9S,13S,14S,17S)-13-methyl-17-pyrrolidin-1-yl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxymethyl]pyridine is sourced from PubChem (CID 171354607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).