3-[2,4-dibromo-17-(cyanomethyl)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide

C27H31Br2N3O3S — CID 123680794

IUPAC3-[2,4-dibromo-17-(cyanomethyl)-3,17-dihydroxy-13-methyl-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)(CC#N)C3(C)CCC4c5cc(Br)c(O)c(Br)c5CCC4C23)s1
InChIInChI=1S/C27H31Br2N3O3S/c1-14-13-31-25(36-14)32-21(33)6-3-15-12-27(35,9-10-30)26(2)8-7-16-17(22(15)26)4-5-18-19(16)11-20(28)24(34)23(18)29/h11,13,15-17,22,34-35H,3-9,12H2,1-2H3,(H,31,32,33)
InChIKeyBCPWTLMBOIOWKS-UHFFFAOYSA-N
MW637.44 g/mol
LogP6.83
Rot. Bonds5

About 3-[2,4-dibromo-17-(cyanomethyl)-3,17-dihydroxy-13-methyl-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-[2,4-dibromo-17-(cyanomethyl)-3,17-dihydroxy-13-methyl-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 123680794) has the molecular formula C27H31Br2N3O3S and a molecular weight of 637.44 g/mol. Its IUPAC name is 3-[2,4-dibromo-17-(cyanomethyl)-3,17-dihydroxy-13-methyl-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-[2,4-dibromo-17-(cyanomethyl)-3,17-dihydroxy-13-methyl-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 CID123680794
Molecular FormulaC27H31Br2N3O3S
Molecular Weight637.44 g/mol
Exact Mass635.05
IUPAC Name3-[2,4-dibromo-17-(cyanomethyl)-3,17-dihydroxy-13-methyl-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)(CC#N)C3(C)CCC4c5cc(Br)c(O)c(Br)c5CCC4C23)s1
InChIInChI=1S/C27H31Br2N3O3S/c1-14-13-31-25(36-14)32-21(33)6-3-15-12-27(35,9-10-30)26(2)8-7-16-17(22(15)26)4-5-18-19(16)11-20(28)24(34)23(18)29/h11,13,15-17,22,34-35H,3-9,12H2,1-2H3,(H,31,32,33)
InChIKeyBCPWTLMBOIOWKS-UHFFFAOYSA-N
XLogP6.83
TPSA106.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.44
LogP ≤ 56.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[2,4-dibromo-17-(cyanomethyl)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[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-[2,4-dibromo-17-(cyanomethyl)-3,17-dihydroxy-13-methyl-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-[2,4-dibromo-17-(cyanomethyl)-3,17-dihydroxy-13-methyl-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 123680794) is 3-[2,4-dibromo-17-(cyanomethyl)-3,17-dihydroxy-13-methyl-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-[2,4-dibromo-17-(cyanomethyl)-3,17-dihydroxy-13-methyl-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-[2,4-dibromo-17-(cyanomethyl)-3,17-dihydroxy-13-methyl-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)(CC#N)C3(C)CCC4c5cc(Br)c(O)c(Br)c5CCC4C23)s1.
What is the InChIKey of 3-[2,4-dibromo-17-(cyanomethyl)-3,17-dihydroxy-13-methyl-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 BCPWTLMBOIOWKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31Br2N3O3S/c1-14-13-31-25(36-14)32-21(33)6-3-15-12-27(35,9-10-30)26(2)8-7-16-17(22(15)26)4-5-18-19(16)11-20(28)24(34)23(18)29/h11,13,15-17,22,34-35H,3-9,12H2,1-2H3,(H,31,32,33).
What are the key properties of 3-[2,4-dibromo-17-(cyanomethyl)-3,17-dihydroxy-13-methyl-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-[2,4-dibromo-17-(cyanomethyl)-3,17-dihydroxy-13-methyl-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 637.44 g/mol, XLogP of 6.83, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,4-dibromo-17-(cyanomethyl)-3,17-dihydroxy-13-methyl-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 123680794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).