7-[(15S)-16-methyl-15-tetracyclo[9.7.0.03,8.012,16]octadecanyl]isoquinoline

C28H37N — CID 143949671

IUPAC7-[(15S)-16-methyl-15-tetracyclo[9.7.0.03,8.012,16]octadecanyl]isoquinoline
SMILESCC12CCC3CC4CCCCC4CCC3C1CC[C@@H]2c1ccc2ccncc2c1
InChIInChI=1S/C28H37N/c1-28-14-12-22-16-21-5-3-2-4-19(21)8-9-25(22)27(28)11-10-26(28)23-7-6-20-13-15-29-18-24(20)17-23/h6-7,13,15,17-19,21-22,25-27H,2-5,8-12,14,16H2,1H3/t19?,21?,22?,25?,26-,27?,28?/m1/s1
InChIKeyAUUJXSCICJLUKI-VULFDGNGSA-N
MW387.61 g/mol
LogP7.75
Rot. Bonds1

About 7-[(15S)-16-methyl-15-tetracyclo[9.7.0.03,8.012,16]octadecanyl]isoquinoline

7-[(15S)-16-methyl-15-tetracyclo[9.7.0.03,8.012,16]octadecanyl]isoquinoline (PubChem CID 143949671) has the molecular formula C28H37N and a molecular weight of 387.61 g/mol. Its IUPAC name is 7-[(15S)-16-methyl-15-tetracyclo[9.7.0.03,8.012,16]octadecanyl]isoquinoline.

Molecular Properties

Compound Name7-[(15S)-16-methyl-15-tetracyclo[9.7.0.03,8.012,16]octadecanyl]isoquinoline
PubChem CID143949671
Molecular FormulaC28H37N
Molecular Weight387.61 g/mol
Exact Mass387.29
IUPAC Name7-[(15S)-16-methyl-15-tetracyclo[9.7.0.03,8.012,16]octadecanyl]isoquinoline
SMILESCC12CCC3CC4CCCCC4CCC3C1CC[C@@H]2c1ccc2ccncc2c1
InChIInChI=1S/C28H37N/c1-28-14-12-22-16-21-5-3-2-4-19(21)8-9-25(22)27(28)11-10-26(28)23-7-6-20-13-15-29-18-24(20)17-23/h6-7,13,15,17-19,21-22,25-27H,2-5,8-12,14,16H2,1H3/t19?,21?,22?,25?,26-,27?,28?/m1/s1
InChIKeyAUUJXSCICJLUKI-VULFDGNGSA-N
XLogP7.75
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.61
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 7-[(15S)-16-methyl-15-tetracyclo[9.7.0.03,8.012,16]octadecanyl]isoquinoline with MolForge

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Related Compounds

17-isoquinolin-6-yl-N,N,13-trimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-amine
CID 74944160
7-(16-methyl-15-tetracyclo[9.7.0.03,8.012,16]octadec-2-enyl)isoquinoline
CID 129309698
17-isoquinolin-7-yl-N,10,13-trimethyl-N-prop-1-en-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine
CID 153335338
(4S,5S,8R,9S,10R,13S,14S,17S)-4-[2-(dimethylamino)ethyl]-17-isoquinolin-7-yl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 46184448
7-(7,14-dimethyl-6-pentacyclo[8.8.0.01,3.03,7.011,16]octadecanyl)isoquinoline
CID 91480680
[(1S,4S,7aR)-1-isoquinolin-7-yl-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane
CID 102234167
7-(13-methyl-3-pyrrolidin-1-yl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthren-17-yl)isoquinoline
CID 74944161
(11R)-15-isoquinolin-7-yl-6-methoxy-16-methyltetracyclo[9.7.0.03,8.012,16]octadec-2-en-11-ol
CID 139294288
6-cyclopentylisoquinoline
CID 154662765
6-(13-methyl-3-pyrrolidin-1-yl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthren-17-yl)isoquinoline
CID 74944162
ethane;N-(2-fluoroethyl)-15-isoquinolin-7-yl-N,16-dimethyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dien-6-amine
CID 144877824
8-hydroxy-15-isoquinolin-7-yl-16-methyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dien-6-one
CID 123377204

Frequently Asked Questions

What is the IUPAC name of 7-[(15S)-16-methyl-15-tetracyclo[9.7.0.03,8.012,16]octadecanyl]isoquinoline?
The IUPAC name of 7-[(15S)-16-methyl-15-tetracyclo[9.7.0.03,8.012,16]octadecanyl]isoquinoline (CID 143949671) is 7-[(15S)-16-methyl-15-tetracyclo[9.7.0.03,8.012,16]octadecanyl]isoquinoline.
What is the SMILES notation for 7-[(15S)-16-methyl-15-tetracyclo[9.7.0.03,8.012,16]octadecanyl]isoquinoline?
The canonical SMILES for 7-[(15S)-16-methyl-15-tetracyclo[9.7.0.03,8.012,16]octadecanyl]isoquinoline is CC12CCC3CC4CCCCC4CCC3C1CC[C@@H]2c1ccc2ccncc2c1.
What is the InChIKey of 7-[(15S)-16-methyl-15-tetracyclo[9.7.0.03,8.012,16]octadecanyl]isoquinoline?
The InChIKey is AUUJXSCICJLUKI-VULFDGNGSA-N. The full InChI is InChI=1S/C28H37N/c1-28-14-12-22-16-21-5-3-2-4-19(21)8-9-25(22)27(28)11-10-26(28)23-7-6-20-13-15-29-18-24(20)17-23/h6-7,13,15,17-19,21-22,25-27H,2-5,8-12,14,16H2,1H3/t19?,21?,22?,25?,26-,27?,28?/m1/s1.
What are the key properties of 7-[(15S)-16-methyl-15-tetracyclo[9.7.0.03,8.012,16]octadecanyl]isoquinoline?
7-[(15S)-16-methyl-15-tetracyclo[9.7.0.03,8.012,16]octadecanyl]isoquinoline has a molecular weight of 387.61 g/mol, XLogP of 7.75, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(15S)-16-methyl-15-tetracyclo[9.7.0.03,8.012,16]octadecanyl]isoquinoline is sourced from PubChem (CID 143949671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).