1-(10,13-dimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-N-methylethanamine

C23H37N — CID 168883920

IUPAC1-(10,13-dimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-N-methylethanamine
SMILESC=C1C=C2CCC3C(CCC4(C)C(C(C)NC)CCC34)C2(C)CC1
InChIInChI=1S/C23H37N/c1-15-10-12-22(3)17(14-15)6-7-18-20-9-8-19(16(2)24-5)23(20,4)13-11-21(18)22/h14,16,18-21,24H,1,6-13H2,2-5H3
InChIKeyRQGYIBOOMRELAT-UHFFFAOYSA-N
MW327.56 g/mol
LogP5.73
Rot. Bonds2

About 1-(10,13-dimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-N-methylethanamine

1-(10,13-dimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-N-methylethanamine (PubChem CID 168883920) has the molecular formula C23H37N and a molecular weight of 327.56 g/mol. Its IUPAC name is 1-(10,13-dimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-N-methylethanamine.

Molecular Properties

Compound Name1-(10,13-dimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-N-methylethanamine
PubChem CID168883920
Molecular FormulaC23H37N
Molecular Weight327.56 g/mol
Exact Mass327.29
IUPAC Name1-(10,13-dimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-N-methylethanamine
SMILESC=C1C=C2CCC3C(CCC4(C)C(C(C)NC)CCC34)C2(C)CC1
InChIInChI=1S/C23H37N/c1-15-10-12-22(3)17(14-15)6-7-18-20-9-8-19(16(2)24-5)23(20,4)13-11-21(18)22/h14,16,18-21,24H,1,6-13H2,2-5H3
InChIKeyRQGYIBOOMRELAT-UHFFFAOYSA-N
XLogP5.73
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.56
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 1-(10,13-dimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-N-methylethanamine with MolForge

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Related Compounds

1-(10,13-dimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-N-methylethanamine;N-methyl-N-(piperidin-2-ylmethyl)acetamide
CID 168883919
(10R,13R,17S)-17-ethyl-10,13-dimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene
CID 162357955
(8R,9R,10S,13S,14S,17S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 11890488
(10R,13S,17S)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 54288856
1-(10,13-dimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethanimine
CID 168883605
17-but-1-en-2-yl-10,13-dimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene;molecular hydrogen
CID 176925479
(2S)-2-[(8S,9R,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanal
CID 87479096
(2R)-2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanal
CID 11461614
(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[1-(methylamino)ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 121349193
(8S,9R,10R,13S,14S,17R)-17-[(2S)-1,1-dihydroxypropan-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 68510195
(8S,9S,10R,13S,14S,17S)-17-(1-isocyanatoethyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 56631431
(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3-thione
CID 139922536

Frequently Asked Questions

What is the IUPAC name of 1-(10,13-dimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-N-methylethanamine?
The IUPAC name of 1-(10,13-dimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-N-methylethanamine (CID 168883920) is 1-(10,13-dimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-N-methylethanamine.
What is the SMILES notation for 1-(10,13-dimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-N-methylethanamine?
The canonical SMILES for 1-(10,13-dimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-N-methylethanamine is C=C1C=C2CCC3C(CCC4(C)C(C(C)NC)CCC34)C2(C)CC1.
What is the InChIKey of 1-(10,13-dimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-N-methylethanamine?
The InChIKey is RQGYIBOOMRELAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N/c1-15-10-12-22(3)17(14-15)6-7-18-20-9-8-19(16(2)24-5)23(20,4)13-11-21(18)22/h14,16,18-21,24H,1,6-13H2,2-5H3.
What are the key properties of 1-(10,13-dimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-N-methylethanamine?
1-(10,13-dimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-N-methylethanamine has a molecular weight of 327.56 g/mol, XLogP of 5.73, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(10,13-dimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-N-methylethanamine is sourced from PubChem (CID 168883920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).