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

C28H37N3O3S — CID 123166575

IUPAC3-[2-[(dimethylamino)methyl]-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide
SMILESCc1cnc(NC(=O)CCC2CC(=O)C3(C)CCC4c5cc(CN(C)C)c(O)cc5CCC4C23)s1
InChIInChI=1S/C28H37N3O3S/c1-16-14-29-27(35-16)30-25(34)8-6-18-13-24(33)28(2)10-9-20-21(26(18)28)7-5-17-12-23(32)19(11-22(17)20)15-31(3)4/h11-12,14,18,20-21,26,32H,5-10,13,15H2,1-4H3,(H,29,30,34)
InChIKeyXWLLNTKMTFKENQ-UHFFFAOYSA-N
MW495.69 g/mol
LogP5.29
Rot. Bonds6

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

3-[2-[(dimethylamino)methyl]-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide (PubChem CID 123166575) has the molecular formula C28H37N3O3S and a molecular weight of 495.69 g/mol. Its IUPAC name is 3-[2-[(dimethylamino)methyl]-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-[2-[(dimethylamino)methyl]-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide
PubChem CID123166575
Molecular FormulaC28H37N3O3S
Molecular Weight495.69 g/mol
Exact Mass495.26
IUPAC Name3-[2-[(dimethylamino)methyl]-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide
SMILESCc1cnc(NC(=O)CCC2CC(=O)C3(C)CCC4c5cc(CN(C)C)c(O)cc5CCC4C23)s1
InChIInChI=1S/C28H37N3O3S/c1-16-14-29-27(35-16)30-25(34)8-6-18-13-24(33)28(2)10-9-20-21(26(18)28)7-5-17-12-23(32)19(11-22(17)20)15-31(3)4/h11-12,14,18,20-21,26,32H,5-10,13,15H2,1-4H3,(H,29,30,34)
InChIKeyXWLLNTKMTFKENQ-UHFFFAOYSA-N
XLogP5.29
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.69
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(dimethylamino)methyl]-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide?
The IUPAC name of 3-[2-[(dimethylamino)methyl]-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide (CID 123166575) is 3-[2-[(dimethylamino)methyl]-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide.
What is the SMILES notation for 3-[2-[(dimethylamino)methyl]-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide?
The canonical SMILES for 3-[2-[(dimethylamino)methyl]-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide is Cc1cnc(NC(=O)CCC2CC(=O)C3(C)CCC4c5cc(CN(C)C)c(O)cc5CCC4C23)s1.
What is the InChIKey of 3-[2-[(dimethylamino)methyl]-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide?
The InChIKey is XWLLNTKMTFKENQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O3S/c1-16-14-29-27(35-16)30-25(34)8-6-18-13-24(33)28(2)10-9-20-21(26(18)28)7-5-17-12-23(32)19(11-22(17)20)15-31(3)4/h11-12,14,18,20-21,26,32H,5-10,13,15H2,1-4H3,(H,29,30,34).
What are the key properties of 3-[2-[(dimethylamino)methyl]-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide?
3-[2-[(dimethylamino)methyl]-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide has a molecular weight of 495.69 g/mol, XLogP of 5.29, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(dimethylamino)methyl]-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 123166575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).