3-[17-[2-(dimethylamino)ethylamino]-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide

C29H42N4O2S — CID 123767270

IUPAC3-[17-[2-(dimethylamino)ethylamino]-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide
SMILESCc1cnc(NC(=O)CCC2CC(NCCN(C)C)C3(C)CCC4c5ccc(O)cc5CCC4C23)s1
InChIInChI=1S/C29H42N4O2S/c1-18-17-31-28(36-18)32-26(35)10-6-20-16-25(30-13-14-33(3)4)29(2)12-11-23-22-9-7-21(34)15-19(22)5-8-24(23)27(20)29/h7,9,15,17,20,23-25,27,30,34H,5-6,8,10-14,16H2,1-4H3,(H,31,32,35)
InChIKeyZZKRGWYGHXYOIY-UHFFFAOYSA-N
MW510.75 g/mol
LogP5.18
Rot. Bonds8

About 3-[17-[2-(dimethylamino)ethylamino]-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide

3-[17-[2-(dimethylamino)ethylamino]-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide (PubChem CID 123767270) has the molecular formula C29H42N4O2S and a molecular weight of 510.75 g/mol. Its IUPAC name is 3-[17-[2-(dimethylamino)ethylamino]-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-[17-[2-(dimethylamino)ethylamino]-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide
PubChem CID123767270
Molecular FormulaC29H42N4O2S
Molecular Weight510.75 g/mol
Exact Mass510.30
IUPAC Name3-[17-[2-(dimethylamino)ethylamino]-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide
SMILESCc1cnc(NC(=O)CCC2CC(NCCN(C)C)C3(C)CCC4c5ccc(O)cc5CCC4C23)s1
InChIInChI=1S/C29H42N4O2S/c1-18-17-31-28(36-18)32-26(35)10-6-20-16-25(30-13-14-33(3)4)29(2)12-11-23-22-9-7-21(34)15-19(22)5-8-24(23)27(20)29/h7,9,15,17,20,23-25,27,30,34H,5-6,8,10-14,16H2,1-4H3,(H,31,32,35)
InChIKeyZZKRGWYGHXYOIY-UHFFFAOYSA-N
XLogP5.18
TPSA77.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.75
LogP ≤ 55.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[17-[2-(dimethylamino)ethylamino]-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[17-[2-(dimethylamino)ethylamino]-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide?
The IUPAC name of 3-[17-[2-(dimethylamino)ethylamino]-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide (CID 123767270) is 3-[17-[2-(dimethylamino)ethylamino]-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide.
What is the SMILES notation for 3-[17-[2-(dimethylamino)ethylamino]-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide?
The canonical SMILES for 3-[17-[2-(dimethylamino)ethylamino]-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide is Cc1cnc(NC(=O)CCC2CC(NCCN(C)C)C3(C)CCC4c5ccc(O)cc5CCC4C23)s1.
What is the InChIKey of 3-[17-[2-(dimethylamino)ethylamino]-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide?
The InChIKey is ZZKRGWYGHXYOIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N4O2S/c1-18-17-31-28(36-18)32-26(35)10-6-20-16-25(30-13-14-33(3)4)29(2)12-11-23-22-9-7-21(34)15-19(22)5-8-24(23)27(20)29/h7,9,15,17,20,23-25,27,30,34H,5-6,8,10-14,16H2,1-4H3,(H,31,32,35).
What are the key properties of 3-[17-[2-(dimethylamino)ethylamino]-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide?
3-[17-[2-(dimethylamino)ethylamino]-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide has a molecular weight of 510.75 g/mol, XLogP of 5.18, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[17-[2-(dimethylamino)ethylamino]-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 123767270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).