[(5R,6S)-5-[(3aS,4R,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2-(2,2-dimethylpropyl)-5-methyl-6,7-dihydro-4H-indazol-6-yl]methanol

C26H43N3O — CID 139561681

IUPAC[(5R,6S)-5-[(3aS,4R,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2-(2,2-dimethylpropyl)-5-methyl-6,7-dihydro-4H-indazol-6-yl]methanol
SMILESC=C1CC[C@H]2[C@H](CN)[C@@H]([C@@]3(C)Cc4cn(CC(C)(C)C)nc4C[C@@H]3CO)CC[C@]12C
InChIInChI=1S/C26H43N3O/c1-17-7-8-21-20(13-27)22(9-10-25(17,21)5)26(6)12-18-14-29(16-24(2,3)4)28-23(18)11-19(26)15-30/h14,19-22,30H,1,7-13,15-16,27H2,2-6H3/t19-,20+,21+,22+,25-,26+/m1/s1
InChIKeyCYKYCFDKVWGKAQ-GXOZKBNLSA-N
MW413.65 g/mol
LogP4.60
Rot. Bonds4

About [(5R,6S)-5-[(3aS,4R,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2-(2,2-dimethylpropyl)-5-methyl-6,7-dihydro-4H-indazol-6-yl]methanol

[(5R,6S)-5-[(3aS,4R,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2-(2,2-dimethylpropyl)-5-methyl-6,7-dihydro-4H-indazol-6-yl]methanol (PubChem CID 139561681) has the molecular formula C26H43N3O and a molecular weight of 413.65 g/mol. Its IUPAC name is [(5R,6S)-5-[(3aS,4R,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2-(2,2-dimethylpropyl)-5-methyl-6,7-dihydro-4H-indazol-6-yl]methanol.

Molecular Properties

Compound Name[(5R,6S)-5-[(3aS,4R,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2-(2,2-dimethylpropyl)-5-methyl-6,7-dihydro-4H-indazol-6-yl]methanol
PubChem CID139561681
Molecular FormulaC26H43N3O
Molecular Weight413.65 g/mol
Exact Mass413.34
IUPAC Name[(5R,6S)-5-[(3aS,4R,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2-(2,2-dimethylpropyl)-5-methyl-6,7-dihydro-4H-indazol-6-yl]methanol
SMILESC=C1CC[C@H]2[C@H](CN)[C@@H]([C@@]3(C)Cc4cn(CC(C)(C)C)nc4C[C@@H]3CO)CC[C@]12C
InChIInChI=1S/C26H43N3O/c1-17-7-8-21-20(13-27)22(9-10-25(17,21)5)26(6)12-18-14-29(16-24(2,3)4)28-23(18)11-19(26)15-30/h14,19-22,30H,1,7-13,15-16,27H2,2-6H3/t19-,20+,21+,22+,25-,26+/m1/s1
InChIKeyCYKYCFDKVWGKAQ-GXOZKBNLSA-N
XLogP4.60
TPSA64.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.65
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(5R,6S)-5-[(3aS,4R,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2-(2,2-dimethylpropyl)-5-methyl-6,7-dihydro-4H-indazol-6-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(5R,6S)-5-[(3aS,4R,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2-(2,2-dimethylpropyl)-5-methyl-6,7-dihydro-4H-indazol-6-yl]methanol?
The IUPAC name of [(5R,6S)-5-[(3aS,4R,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2-(2,2-dimethylpropyl)-5-methyl-6,7-dihydro-4H-indazol-6-yl]methanol (CID 139561681) is [(5R,6S)-5-[(3aS,4R,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2-(2,2-dimethylpropyl)-5-methyl-6,7-dihydro-4H-indazol-6-yl]methanol.
What is the SMILES notation for [(5R,6S)-5-[(3aS,4R,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2-(2,2-dimethylpropyl)-5-methyl-6,7-dihydro-4H-indazol-6-yl]methanol?
The canonical SMILES for [(5R,6S)-5-[(3aS,4R,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2-(2,2-dimethylpropyl)-5-methyl-6,7-dihydro-4H-indazol-6-yl]methanol is C=C1CC[C@H]2[C@H](CN)[C@@H]([C@@]3(C)Cc4cn(CC(C)(C)C)nc4C[C@@H]3CO)CC[C@]12C.
What is the InChIKey of [(5R,6S)-5-[(3aS,4R,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2-(2,2-dimethylpropyl)-5-methyl-6,7-dihydro-4H-indazol-6-yl]methanol?
The InChIKey is CYKYCFDKVWGKAQ-GXOZKBNLSA-N. The full InChI is InChI=1S/C26H43N3O/c1-17-7-8-21-20(13-27)22(9-10-25(17,21)5)26(6)12-18-14-29(16-24(2,3)4)28-23(18)11-19(26)15-30/h14,19-22,30H,1,7-13,15-16,27H2,2-6H3/t19-,20+,21+,22+,25-,26+/m1/s1.
What are the key properties of [(5R,6S)-5-[(3aS,4R,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2-(2,2-dimethylpropyl)-5-methyl-6,7-dihydro-4H-indazol-6-yl]methanol?
[(5R,6S)-5-[(3aS,4R,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2-(2,2-dimethylpropyl)-5-methyl-6,7-dihydro-4H-indazol-6-yl]methanol has a molecular weight of 413.65 g/mol, XLogP of 4.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,6S)-5-[(3aS,4R,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2-(2,2-dimethylpropyl)-5-methyl-6,7-dihydro-4H-indazol-6-yl]methanol is sourced from PubChem (CID 139561681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).