3-[(3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-3,5,7-trioxo-1,2,4,5a,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-6-yl]-N-[(4-methoxyphenyl)methyl]propanamide

C26H33NO5 — CID 70680150

IUPAC3-[(3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-3,5,7-trioxo-1,2,4,5a,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-6-yl]-N-[(4-methoxyphenyl)methyl]propanamide
SMILESCOc1ccc(CNC(=O)CC[C@@]2(C)C(=O)CC[C@@H]3[C@@H]2C(=O)C[C@]2(C)C(=O)CC[C@@H]32)cc1
InChIInChI=1S/C26H33NO5/c1-25(13-12-23(31)27-15-16-4-6-17(32-3)7-5-16)21(29)10-8-18-19-9-11-22(30)26(19,2)14-20(28)24(18)25/h4-7,18-19,24H,8-15H2,1-3H3,(H,27,31)/t18-,19-,24+,25-,26-/m0/s1
InChIKeyPNVJEKVFFORBAW-NNDYOELWSA-N
MW439.55 g/mol
LogP3.65
Rot. Bonds6

About 3-[(3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-3,5,7-trioxo-1,2,4,5a,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-6-yl]-N-[(4-methoxyphenyl)methyl]propanamide

3-[(3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-3,5,7-trioxo-1,2,4,5a,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-6-yl]-N-[(4-methoxyphenyl)methyl]propanamide (PubChem CID 70680150) has the molecular formula C26H33NO5 and a molecular weight of 439.55 g/mol. Its IUPAC name is 3-[(3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-3,5,7-trioxo-1,2,4,5a,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-6-yl]-N-[(4-methoxyphenyl)methyl]propanamide.

Molecular Properties

Compound Name3-[(3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-3,5,7-trioxo-1,2,4,5a,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-6-yl]-N-[(4-methoxyphenyl)methyl]propanamide
PubChem CID70680150
Molecular FormulaC26H33NO5
Molecular Weight439.55 g/mol
Exact Mass439.24
IUPAC Name3-[(3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-3,5,7-trioxo-1,2,4,5a,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-6-yl]-N-[(4-methoxyphenyl)methyl]propanamide
SMILESCOc1ccc(CNC(=O)CC[C@@]2(C)C(=O)CC[C@@H]3[C@@H]2C(=O)C[C@]2(C)C(=O)CC[C@@H]32)cc1
InChIInChI=1S/C26H33NO5/c1-25(13-12-23(31)27-15-16-4-6-17(32-3)7-5-16)21(29)10-8-18-19-9-11-22(30)26(19,2)14-20(28)24(18)25/h4-7,18-19,24H,8-15H2,1-3H3,(H,27,31)/t18-,19-,24+,25-,26-/m0/s1
InChIKeyPNVJEKVFFORBAW-NNDYOELWSA-N
XLogP3.65
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.55
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[(3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-3,5,7-trioxo-1,2,4,5a,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-6-yl]-N-[(4-methoxyphenyl)methyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-3,5,7-trioxo-1,2,4,5a,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-6-yl]-N-[(4-methoxyphenyl)methyl]propanamide?
The IUPAC name of 3-[(3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-3,5,7-trioxo-1,2,4,5a,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-6-yl]-N-[(4-methoxyphenyl)methyl]propanamide (CID 70680150) is 3-[(3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-3,5,7-trioxo-1,2,4,5a,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-6-yl]-N-[(4-methoxyphenyl)methyl]propanamide.
What is the SMILES notation for 3-[(3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-3,5,7-trioxo-1,2,4,5a,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-6-yl]-N-[(4-methoxyphenyl)methyl]propanamide?
The canonical SMILES for 3-[(3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-3,5,7-trioxo-1,2,4,5a,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-6-yl]-N-[(4-methoxyphenyl)methyl]propanamide is COc1ccc(CNC(=O)CC[C@@]2(C)C(=O)CC[C@@H]3[C@@H]2C(=O)C[C@]2(C)C(=O)CC[C@@H]32)cc1.
What is the InChIKey of 3-[(3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-3,5,7-trioxo-1,2,4,5a,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-6-yl]-N-[(4-methoxyphenyl)methyl]propanamide?
The InChIKey is PNVJEKVFFORBAW-NNDYOELWSA-N. The full InChI is InChI=1S/C26H33NO5/c1-25(13-12-23(31)27-15-16-4-6-17(32-3)7-5-16)21(29)10-8-18-19-9-11-22(30)26(19,2)14-20(28)24(18)25/h4-7,18-19,24H,8-15H2,1-3H3,(H,27,31)/t18-,19-,24+,25-,26-/m0/s1.
What are the key properties of 3-[(3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-3,5,7-trioxo-1,2,4,5a,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-6-yl]-N-[(4-methoxyphenyl)methyl]propanamide?
3-[(3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-3,5,7-trioxo-1,2,4,5a,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-6-yl]-N-[(4-methoxyphenyl)methyl]propanamide has a molecular weight of 439.55 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-3,5,7-trioxo-1,2,4,5a,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-6-yl]-N-[(4-methoxyphenyl)methyl]propanamide is sourced from PubChem (CID 70680150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).