(3S,5S,8R,9S,10S,13R,14S,17R)-17-(7,8-dihydroisoquinolin-7-yl)-N,N,10,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine

C30H44N2 — CID 155326499

IUPAC(3S,5S,8R,9S,10S,13R,14S,17R)-17-(7,8-dihydroisoquinolin-7-yl)-N,N,10,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine
SMILESCN(C)[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C4C=Cc5ccncc5C4)CC[C@@H]32)C1
InChIInChI=1S/C30H44N2/c1-29-14-11-24(32(3)4)18-23(29)7-8-25-27-10-9-26(30(27,2)15-12-28(25)29)21-6-5-20-13-16-31-19-22(20)17-21/h5-6,13,16,19,21,23-28H,7-12,14-15,17-18H2,1-4H3/t21?,23-,24-,25-,26+,27-,28-,29-,30+/m0/s1
InChIKeyBFYCUGLRMFFCKL-NSUMPVQXSA-N
MW432.70 g/mol
LogP6.86
Rot. Bonds2

About (3S,5S,8R,9S,10S,13R,14S,17R)-17-(7,8-dihydroisoquinolin-7-yl)-N,N,10,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine

(3S,5S,8R,9S,10S,13R,14S,17R)-17-(7,8-dihydroisoquinolin-7-yl)-N,N,10,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine (PubChem CID 155326499) has the molecular formula C30H44N2 and a molecular weight of 432.70 g/mol. Its IUPAC name is (3S,5S,8R,9S,10S,13R,14S,17R)-17-(7,8-dihydroisoquinolin-7-yl)-N,N,10,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine.

Molecular Properties

Compound Name(3S,5S,8R,9S,10S,13R,14S,17R)-17-(7,8-dihydroisoquinolin-7-yl)-N,N,10,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine
PubChem CID155326499
Molecular FormulaC30H44N2
Molecular Weight432.70 g/mol
Exact Mass432.35
IUPAC Name(3S,5S,8R,9S,10S,13R,14S,17R)-17-(7,8-dihydroisoquinolin-7-yl)-N,N,10,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine
SMILESCN(C)[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C4C=Cc5ccncc5C4)CC[C@@H]32)C1
InChIInChI=1S/C30H44N2/c1-29-14-11-24(32(3)4)18-23(29)7-8-25-27-10-9-26(30(27,2)15-12-28(25)29)21-6-5-20-13-16-31-19-22(20)17-21/h5-6,13,16,19,21,23-28H,7-12,14-15,17-18H2,1-4H3/t21?,23-,24-,25-,26+,27-,28-,29-,30+/m0/s1
InChIKeyBFYCUGLRMFFCKL-NSUMPVQXSA-N
XLogP6.86
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.70
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3S,5S,8R,9S,10S,13R,14S,17R)-17-(7,8-dihydroisoquinolin-7-yl)-N,N,10,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine with MolForge

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Related Compounds

(3S,5S,9S,10S,14S)-17-isoquinolin-6-yl-N,N,10,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine
CID 70845517
(1S)-1-[(3S,5S,10S,13S,17S)-3-(dimethylamino)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol
CID 58592184
(3R,8R,9S,10S,13S,14S,17E)-3-(dimethylamino)-17-ethylidene-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-one
CID 134136838
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
N-(10,13-dimethyl-17-pyridin-3-yl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl)-N-methylacetamide
CID 76533146
N-[(1S)-1-[(3R,5S,8R,9S,10S,13S,14S)-3-(dimethylamino)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-N-methylformamide
CID 162860563
(3S,8R,10S,13S,14S)-N,N,10,13-tetramethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-amine
CID 156624792
N,N,6,7,13-pentamethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icosan-16-amine
CID 67424844
(3R,5S,8R,9S,10S,13S,14R,17S)-N,N,10,13-tetramethyl-17-[(1S)-1-[methyl(prop-1-en-2-yl)amino]ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine
CID 162984697
(3S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 134151699
N,N,3,10,13-pentamethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-amine
CID 174182390
(3S,5S,8S,9S,10S,13S,14R,17S)-17-(dimethylamino)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 11873436

Frequently Asked Questions

What is the IUPAC name of (3S,5S,8R,9S,10S,13R,14S,17R)-17-(7,8-dihydroisoquinolin-7-yl)-N,N,10,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine?
The IUPAC name of (3S,5S,8R,9S,10S,13R,14S,17R)-17-(7,8-dihydroisoquinolin-7-yl)-N,N,10,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine (CID 155326499) is (3S,5S,8R,9S,10S,13R,14S,17R)-17-(7,8-dihydroisoquinolin-7-yl)-N,N,10,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine.
What is the SMILES notation for (3S,5S,8R,9S,10S,13R,14S,17R)-17-(7,8-dihydroisoquinolin-7-yl)-N,N,10,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine?
The canonical SMILES for (3S,5S,8R,9S,10S,13R,14S,17R)-17-(7,8-dihydroisoquinolin-7-yl)-N,N,10,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine is CN(C)[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C4C=Cc5ccncc5C4)CC[C@@H]32)C1.
What is the InChIKey of (3S,5S,8R,9S,10S,13R,14S,17R)-17-(7,8-dihydroisoquinolin-7-yl)-N,N,10,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine?
The InChIKey is BFYCUGLRMFFCKL-NSUMPVQXSA-N. The full InChI is InChI=1S/C30H44N2/c1-29-14-11-24(32(3)4)18-23(29)7-8-25-27-10-9-26(30(27,2)15-12-28(25)29)21-6-5-20-13-16-31-19-22(20)17-21/h5-6,13,16,19,21,23-28H,7-12,14-15,17-18H2,1-4H3/t21?,23-,24-,25-,26+,27-,28-,29-,30+/m0/s1.
What are the key properties of (3S,5S,8R,9S,10S,13R,14S,17R)-17-(7,8-dihydroisoquinolin-7-yl)-N,N,10,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine?
(3S,5S,8R,9S,10S,13R,14S,17R)-17-(7,8-dihydroisoquinolin-7-yl)-N,N,10,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine has a molecular weight of 432.70 g/mol, XLogP of 6.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,8R,9S,10S,13R,14S,17R)-17-(7,8-dihydroisoquinolin-7-yl)-N,N,10,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine is sourced from PubChem (CID 155326499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).