1-methyl-3-[2-[2-[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]ethynyl]phenyl]-1-[2-(2-phenylethynyl)phenyl]urea

C42H38N2O2 — CID 164679784

IUPAC1-methyl-3-[2-[2-[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]ethynyl]phenyl]-1-[2-(2-phenylethynyl)phenyl]urea
SMILESCN(C(=O)Nc1ccccc1C#Cc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12)c1ccccc1C#Cc1ccccc1
InChIInChI=1S/C42H38N2O2/c1-42-27-26-35-34-22-18-30(28-33(34)21-23-36(35)37(42)24-25-40(42)45)17-19-31-12-6-8-14-38(31)43-41(46)44(2)39-15-9-7-13-32(39)20-16-29-10-4-3-5-11-29/h3-15,18,22,28,35-37H,21,23-27H2,1-2H3,(H,43,46)/t35-,36-,37+,42+/m1/s1
InChIKeyCYPWBDJNXOCTJH-ZHNOXDQPSA-N
MW602.78 g/mol
LogP8.58
Rot. Bonds2

About 1-methyl-3-[2-[2-[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]ethynyl]phenyl]-1-[2-(2-phenylethynyl)phenyl]urea

1-methyl-3-[2-[2-[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]ethynyl]phenyl]-1-[2-(2-phenylethynyl)phenyl]urea (PubChem CID 164679784) has the molecular formula C42H38N2O2 and a molecular weight of 602.78 g/mol. Its IUPAC name is 1-methyl-3-[2-[2-[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]ethynyl]phenyl]-1-[2-(2-phenylethynyl)phenyl]urea.

Molecular Properties

Compound Name1-methyl-3-[2-[2-[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]ethynyl]phenyl]-1-[2-(2-phenylethynyl)phenyl]urea
PubChem CID164679784
Molecular FormulaC42H38N2O2
Molecular Weight602.78 g/mol
Exact Mass602.29
IUPAC Name1-methyl-3-[2-[2-[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]ethynyl]phenyl]-1-[2-(2-phenylethynyl)phenyl]urea
SMILESCN(C(=O)Nc1ccccc1C#Cc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12)c1ccccc1C#Cc1ccccc1
InChIInChI=1S/C42H38N2O2/c1-42-27-26-35-34-22-18-30(28-33(34)21-23-36(35)37(42)24-25-40(42)45)17-19-31-12-6-8-14-38(31)43-41(46)44(2)39-15-9-7-13-32(39)20-16-29-10-4-3-5-11-29/h3-15,18,22,28,35-37H,21,23-27H2,1-2H3,(H,43,46)/t35-,36-,37+,42+/m1/s1
InChIKeyCYPWBDJNXOCTJH-ZHNOXDQPSA-N
XLogP8.58
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.78
LogP ≤ 58.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-methyl-3-[2-[2-[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]ethynyl]phenyl]-1-[2-(2-phenylethynyl)phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[2-[2-[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]ethynyl]phenyl]-1-[2-(2-phenylethynyl)phenyl]urea?
The IUPAC name of 1-methyl-3-[2-[2-[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]ethynyl]phenyl]-1-[2-(2-phenylethynyl)phenyl]urea (CID 164679784) is 1-methyl-3-[2-[2-[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]ethynyl]phenyl]-1-[2-(2-phenylethynyl)phenyl]urea.
What is the SMILES notation for 1-methyl-3-[2-[2-[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]ethynyl]phenyl]-1-[2-(2-phenylethynyl)phenyl]urea?
The canonical SMILES for 1-methyl-3-[2-[2-[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]ethynyl]phenyl]-1-[2-(2-phenylethynyl)phenyl]urea is CN(C(=O)Nc1ccccc1C#Cc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12)c1ccccc1C#Cc1ccccc1.
What is the InChIKey of 1-methyl-3-[2-[2-[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]ethynyl]phenyl]-1-[2-(2-phenylethynyl)phenyl]urea?
The InChIKey is CYPWBDJNXOCTJH-ZHNOXDQPSA-N. The full InChI is InChI=1S/C42H38N2O2/c1-42-27-26-35-34-22-18-30(28-33(34)21-23-36(35)37(42)24-25-40(42)45)17-19-31-12-6-8-14-38(31)43-41(46)44(2)39-15-9-7-13-32(39)20-16-29-10-4-3-5-11-29/h3-15,18,22,28,35-37H,21,23-27H2,1-2H3,(H,43,46)/t35-,36-,37+,42+/m1/s1.
What are the key properties of 1-methyl-3-[2-[2-[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]ethynyl]phenyl]-1-[2-(2-phenylethynyl)phenyl]urea?
1-methyl-3-[2-[2-[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]ethynyl]phenyl]-1-[2-(2-phenylethynyl)phenyl]urea has a molecular weight of 602.78 g/mol, XLogP of 8.58, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[2-[2-[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]ethynyl]phenyl]-1-[2-(2-phenylethynyl)phenyl]urea is sourced from PubChem (CID 164679784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).