(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

C32H44N2O — CID 46184448

IUPAC(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
SMILESCN(C)CC[C@@H]1C(=O)CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](c5ccc6ccncc6c5)CC[C@H]4[C@@H]3CC[C@@H]12
InChIInChI=1S/C32H44N2O/c1-31-15-11-29-24(7-8-28-25(14-18-34(3)4)30(35)12-16-32(28,29)2)27(31)10-9-26(31)22-6-5-21-13-17-33-20-23(21)19-22/h5-6,13,17,19-20,24-29H,7-12,14-16,18H2,1-4H3/t24-,25-,26+,27-,28-,29-,31+,32-/m0/s1
InChIKeyOXCBHSVXLMSRDW-YMFNHWAHSA-N
MW472.72 g/mol
LogP7.11
Rot. Bonds4

About (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

(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 (PubChem CID 46184448) has the molecular formula C32H44N2O and a molecular weight of 472.72 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID46184448
Molecular FormulaC32H44N2O
Molecular Weight472.72 g/mol
Exact Mass472.35
IUPAC Name(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
SMILESCN(C)CC[C@@H]1C(=O)CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](c5ccc6ccncc6c5)CC[C@H]4[C@@H]3CC[C@@H]12
InChIInChI=1S/C32H44N2O/c1-31-15-11-29-24(7-8-28-25(14-18-34(3)4)30(35)12-16-32(28,29)2)27(31)10-9-26(31)22-6-5-21-13-17-33-20-23(21)19-22/h5-6,13,17,19-20,24-29H,7-12,14-16,18H2,1-4H3/t24-,25-,26+,27-,28-,29-,31+,32-/m0/s1
InChIKeyOXCBHSVXLMSRDW-YMFNHWAHSA-N
XLogP7.11
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.72
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN(C)CC[C@@H]1C(=O)CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](c5ccc6ccncc6c5)CC[C@H]4[C@@H]3CC[C@@H]12.
What is the InChIKey of (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?
The InChIKey is OXCBHSVXLMSRDW-YMFNHWAHSA-N. The full InChI is InChI=1S/C32H44N2O/c1-31-15-11-29-24(7-8-28-25(14-18-34(3)4)30(35)12-16-32(28,29)2)27(31)10-9-26(31)22-6-5-21-13-17-33-20-23(21)19-22/h5-6,13,17,19-20,24-29H,7-12,14-16,18H2,1-4H3/t24-,25-,26+,27-,28-,29-,31+,32-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 472.72 g/mol, XLogP of 7.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 46184448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).