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

C30H38N2 — CID 155326434

IUPAC(3S,8R,9S,10R,13S,14S)-17-isoquinolin-7-yl-N,N,10,13-tetramethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-amine
SMILESCN(C)[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(c4ccc5ccncc5c4)=CC[C@@H]32)C1
InChIInChI=1S/C30H38N2/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/h5-7,9,13,16-17,19,24-25,27-28H,8,10-12,14-15,18H2,1-4H3/t24-,25-,27-,28-,29-,30+/m0/s1
InChIKeyQKNQHSHNIBPTGI-GIHFEDOESA-N
MW426.65 g/mol
LogP7.12
Rot. Bonds2

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

(3S,8R,9S,10R,13S,14S)-17-isoquinolin-7-yl-N,N,10,13-tetramethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-amine (PubChem CID 155326434) has the molecular formula C30H38N2 and a molecular weight of 426.65 g/mol. Its IUPAC name is (3S,8R,9S,10R,13S,14S)-17-isoquinolin-7-yl-N,N,10,13-tetramethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-amine.

Molecular Properties

Compound Name(3S,8R,9S,10R,13S,14S)-17-isoquinolin-7-yl-N,N,10,13-tetramethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-amine
PubChem CID155326434
Molecular FormulaC30H38N2
Molecular Weight426.65 g/mol
Exact Mass426.30
IUPAC Name(3S,8R,9S,10R,13S,14S)-17-isoquinolin-7-yl-N,N,10,13-tetramethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-amine
SMILESCN(C)[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(c4ccc5ccncc5c4)=CC[C@@H]32)C1
InChIInChI=1S/C30H38N2/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/h5-7,9,13,16-17,19,24-25,27-28H,8,10-12,14-15,18H2,1-4H3/t24-,25-,27-,28-,29-,30+/m0/s1
InChIKeyQKNQHSHNIBPTGI-GIHFEDOESA-N
XLogP7.12
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.65
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of (3S,8R,9S,10R,13S,14S)-17-isoquinolin-7-yl-N,N,10,13-tetramethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-amine?
The IUPAC name of (3S,8R,9S,10R,13S,14S)-17-isoquinolin-7-yl-N,N,10,13-tetramethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-amine (CID 155326434) is (3S,8R,9S,10R,13S,14S)-17-isoquinolin-7-yl-N,N,10,13-tetramethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-amine.
What is the SMILES notation for (3S,8R,9S,10R,13S,14S)-17-isoquinolin-7-yl-N,N,10,13-tetramethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-amine?
The canonical SMILES for (3S,8R,9S,10R,13S,14S)-17-isoquinolin-7-yl-N,N,10,13-tetramethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-amine is CN(C)[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(c4ccc5ccncc5c4)=CC[C@@H]32)C1.
What is the InChIKey of (3S,8R,9S,10R,13S,14S)-17-isoquinolin-7-yl-N,N,10,13-tetramethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-amine?
The InChIKey is QKNQHSHNIBPTGI-GIHFEDOESA-N. The full InChI is InChI=1S/C30H38N2/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/h5-7,9,13,16-17,19,24-25,27-28H,8,10-12,14-15,18H2,1-4H3/t24-,25-,27-,28-,29-,30+/m0/s1.
What are the key properties of (3S,8R,9S,10R,13S,14S)-17-isoquinolin-7-yl-N,N,10,13-tetramethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-amine?
(3S,8R,9S,10R,13S,14S)-17-isoquinolin-7-yl-N,N,10,13-tetramethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-amine has a molecular weight of 426.65 g/mol, XLogP of 7.12, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8R,9S,10R,13S,14S)-17-isoquinolin-7-yl-N,N,10,13-tetramethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-amine is sourced from PubChem (CID 155326434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).