N-[[(3aS,4R,5R,7aS)-5-[(1R,2S,4S)-4-hydroxy-2-(2-hydroxyethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]-4-methylbenzamide

C28H41NO3 — CID 90424017

IUPACN-[[(3aS,4R,5R,7aS)-5-[(1R,2S,4S)-4-hydroxy-2-(2-hydroxyethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]-4-methylbenzamide
SMILESC=C1CC[C@H]2[C@H](CNC(=O)c3ccc(C)cc3)[C@@H]([C@@H]3CC[C@H](O)C[C@@H]3CCO)CC[C@]12C
InChIInChI=1S/C28H41NO3/c1-18-4-7-20(8-5-18)27(32)29-17-25-24(12-14-28(3)19(2)6-11-26(25)28)23-10-9-22(31)16-21(23)13-15-30/h4-5,7-8,21-26,30-31H,2,6,9-17H2,1,3H3,(H,29,32)/t21-,22-,23+,24+,25+,26-,28+/m0/s1
InChIKeyXPWHQSMLEUUVNN-NMWBEKQXSA-N
MW439.64 g/mol
LogP4.88
Rot. Bonds6

About N-[[(3aS,4R,5R,7aS)-5-[(1R,2S,4S)-4-hydroxy-2-(2-hydroxyethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]-4-methylbenzamide

N-[[(3aS,4R,5R,7aS)-5-[(1R,2S,4S)-4-hydroxy-2-(2-hydroxyethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]-4-methylbenzamide (PubChem CID 90424017) has the molecular formula C28H41NO3 and a molecular weight of 439.64 g/mol. Its IUPAC name is N-[[(3aS,4R,5R,7aS)-5-[(1R,2S,4S)-4-hydroxy-2-(2-hydroxyethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[[(3aS,4R,5R,7aS)-5-[(1R,2S,4S)-4-hydroxy-2-(2-hydroxyethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]-4-methylbenzamide
PubChem CID90424017
Molecular FormulaC28H41NO3
Molecular Weight439.64 g/mol
Exact Mass439.31
IUPAC NameN-[[(3aS,4R,5R,7aS)-5-[(1R,2S,4S)-4-hydroxy-2-(2-hydroxyethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]-4-methylbenzamide
SMILESC=C1CC[C@H]2[C@H](CNC(=O)c3ccc(C)cc3)[C@@H]([C@@H]3CC[C@H](O)C[C@@H]3CCO)CC[C@]12C
InChIInChI=1S/C28H41NO3/c1-18-4-7-20(8-5-18)27(32)29-17-25-24(12-14-28(3)19(2)6-11-26(25)28)23-10-9-22(31)16-21(23)13-15-30/h4-5,7-8,21-26,30-31H,2,6,9-17H2,1,3H3,(H,29,32)/t21-,22-,23+,24+,25+,26-,28+/m0/s1
InChIKeyXPWHQSMLEUUVNN-NMWBEKQXSA-N
XLogP4.88
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.64
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[[(3aS,4R,5R,7aS)-5-[(1R,2S,4S)-4-hydroxy-2-(2-hydroxyethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]-4-methylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(3aS,4R,5R,7aS)-5-[(1R,2S,4S)-4-hydroxy-2-(2-hydroxyethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]-4-methylbenzamide?
The IUPAC name of N-[[(3aS,4R,5R,7aS)-5-[(1R,2S,4S)-4-hydroxy-2-(2-hydroxyethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]-4-methylbenzamide (CID 90424017) is N-[[(3aS,4R,5R,7aS)-5-[(1R,2S,4S)-4-hydroxy-2-(2-hydroxyethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]-4-methylbenzamide.
What is the SMILES notation for N-[[(3aS,4R,5R,7aS)-5-[(1R,2S,4S)-4-hydroxy-2-(2-hydroxyethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]-4-methylbenzamide?
The canonical SMILES for N-[[(3aS,4R,5R,7aS)-5-[(1R,2S,4S)-4-hydroxy-2-(2-hydroxyethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]-4-methylbenzamide is C=C1CC[C@H]2[C@H](CNC(=O)c3ccc(C)cc3)[C@@H]([C@@H]3CC[C@H](O)C[C@@H]3CCO)CC[C@]12C.
What is the InChIKey of N-[[(3aS,4R,5R,7aS)-5-[(1R,2S,4S)-4-hydroxy-2-(2-hydroxyethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]-4-methylbenzamide?
The InChIKey is XPWHQSMLEUUVNN-NMWBEKQXSA-N. The full InChI is InChI=1S/C28H41NO3/c1-18-4-7-20(8-5-18)27(32)29-17-25-24(12-14-28(3)19(2)6-11-26(25)28)23-10-9-22(31)16-21(23)13-15-30/h4-5,7-8,21-26,30-31H,2,6,9-17H2,1,3H3,(H,29,32)/t21-,22-,23+,24+,25+,26-,28+/m0/s1.
What are the key properties of N-[[(3aS,4R,5R,7aS)-5-[(1R,2S,4S)-4-hydroxy-2-(2-hydroxyethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]-4-methylbenzamide?
N-[[(3aS,4R,5R,7aS)-5-[(1R,2S,4S)-4-hydroxy-2-(2-hydroxyethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]-4-methylbenzamide has a molecular weight of 439.64 g/mol, XLogP of 4.88, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3aS,4R,5R,7aS)-5-[(1R,2S,4S)-4-hydroxy-2-(2-hydroxyethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]-4-methylbenzamide is sourced from PubChem (CID 90424017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).