(3S,5S,8R,10S,13S,14S)-17-isoquinolin-5-yl-N,N,13-trimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthren-3-amine

C29H38N2 — CID 70845523

IUPAC(3S,5S,8R,10S,13S,14S)-17-isoquinolin-5-yl-N,N,13-trimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthren-3-amine
SMILESCN(C)[C@H]1CC[C@@H]2C3CC[C@]4(C)C(c5cccc6cnccc56)=CC[C@H]4[C@@H]3CC[C@H]2C1
InChIInChI=1S/C29H38N2/c1-29-15-13-24-22-10-8-21(31(2)3)17-19(22)7-9-26(24)28(29)12-11-27(29)25-6-4-5-20-18-30-16-14-23(20)25/h4-6,11,14,16,18-19,21-22,24,26,28H,7-10,12-13,15,17H2,1-3H3/t19-,21-,22-,24?,26+,28-,29+/m0/s1
InChIKeyJRZRMFWBWYQOBW-YQMBQAJYSA-N
MW414.64 g/mol
LogP6.81
Rot. Bonds2

About (3S,5S,8R,10S,13S,14S)-17-isoquinolin-5-yl-N,N,13-trimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthren-3-amine

(3S,5S,8R,10S,13S,14S)-17-isoquinolin-5-yl-N,N,13-trimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthren-3-amine (PubChem CID 70845523) has the molecular formula C29H38N2 and a molecular weight of 414.64 g/mol. Its IUPAC name is (3S,5S,8R,10S,13S,14S)-17-isoquinolin-5-yl-N,N,13-trimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthren-3-amine.

Molecular Properties

Compound Name(3S,5S,8R,10S,13S,14S)-17-isoquinolin-5-yl-N,N,13-trimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthren-3-amine
PubChem CID70845523
Molecular FormulaC29H38N2
Molecular Weight414.64 g/mol
Exact Mass414.30
IUPAC Name(3S,5S,8R,10S,13S,14S)-17-isoquinolin-5-yl-N,N,13-trimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthren-3-amine
SMILESCN(C)[C@H]1CC[C@@H]2C3CC[C@]4(C)C(c5cccc6cnccc56)=CC[C@H]4[C@@H]3CC[C@H]2C1
InChIInChI=1S/C29H38N2/c1-29-15-13-24-22-10-8-21(31(2)3)17-19(22)7-9-26(24)28(29)12-11-27(29)25-6-4-5-20-18-30-16-14-23(20)25/h4-6,11,14,16,18-19,21-22,24,26,28H,7-10,12-13,15,17H2,1-3H3/t19-,21-,22-,24?,26+,28-,29+/m0/s1
InChIKeyJRZRMFWBWYQOBW-YQMBQAJYSA-N
XLogP6.81
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.64
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3S,5S,8R,10S,13S,14S)-17-isoquinolin-5-yl-N,N,13-trimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthren-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,5S,8R,10S,13S,14S)-17-isoquinolin-5-yl-N,N,13-trimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthren-3-amine?
The IUPAC name of (3S,5S,8R,10S,13S,14S)-17-isoquinolin-5-yl-N,N,13-trimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthren-3-amine (CID 70845523) is (3S,5S,8R,10S,13S,14S)-17-isoquinolin-5-yl-N,N,13-trimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthren-3-amine.
What is the SMILES notation for (3S,5S,8R,10S,13S,14S)-17-isoquinolin-5-yl-N,N,13-trimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthren-3-amine?
The canonical SMILES for (3S,5S,8R,10S,13S,14S)-17-isoquinolin-5-yl-N,N,13-trimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthren-3-amine is CN(C)[C@H]1CC[C@@H]2C3CC[C@]4(C)C(c5cccc6cnccc56)=CC[C@H]4[C@@H]3CC[C@H]2C1.
What is the InChIKey of (3S,5S,8R,10S,13S,14S)-17-isoquinolin-5-yl-N,N,13-trimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthren-3-amine?
The InChIKey is JRZRMFWBWYQOBW-YQMBQAJYSA-N. The full InChI is InChI=1S/C29H38N2/c1-29-15-13-24-22-10-8-21(31(2)3)17-19(22)7-9-26(24)28(29)12-11-27(29)25-6-4-5-20-18-30-16-14-23(20)25/h4-6,11,14,16,18-19,21-22,24,26,28H,7-10,12-13,15,17H2,1-3H3/t19-,21-,22-,24?,26+,28-,29+/m0/s1.
What are the key properties of (3S,5S,8R,10S,13S,14S)-17-isoquinolin-5-yl-N,N,13-trimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthren-3-amine?
(3S,5S,8R,10S,13S,14S)-17-isoquinolin-5-yl-N,N,13-trimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthren-3-amine has a molecular weight of 414.64 g/mol, XLogP of 6.81, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,8R,10S,13S,14S)-17-isoquinolin-5-yl-N,N,13-trimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthren-3-amine is sourced from PubChem (CID 70845523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).