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

C25H41N3O — CID 139561915

IUPAC[(5S,6S)-5-[(3aS,4S,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2-tert-butyl-5-methyl-6,7-dihydro-4H-indazol-6-yl]methanol
SMILESC=C1CC[C@H]2[C@@H](CN)[C@@H]([C@]3(C)Cc4cn(C(C)(C)C)nc4C[C@@H]3CO)CC[C@]12C
InChIInChI=1S/C25H41N3O/c1-16-7-8-20-19(13-26)21(9-10-24(16,20)5)25(6)12-17-14-28(23(2,3)4)27-22(17)11-18(25)15-29/h14,18-21,29H,1,7-13,15,26H2,2-6H3/t18-,19-,20+,21+,24-,25-/m1/s1
InChIKeyCAJLMLHBDGIJAQ-OGGCUATRSA-N
MW399.62 g/mol
LogP4.31
Rot. Bonds3

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

[(5S,6S)-5-[(3aS,4S,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2-tert-butyl-5-methyl-6,7-dihydro-4H-indazol-6-yl]methanol (PubChem CID 139561915) has the molecular formula C25H41N3O and a molecular weight of 399.62 g/mol. Its IUPAC name is [(5S,6S)-5-[(3aS,4S,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2-tert-butyl-5-methyl-6,7-dihydro-4H-indazol-6-yl]methanol.

Molecular Properties

Compound Name[(5S,6S)-5-[(3aS,4S,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2-tert-butyl-5-methyl-6,7-dihydro-4H-indazol-6-yl]methanol
PubChem CID139561915
Molecular FormulaC25H41N3O
Molecular Weight399.62 g/mol
Exact Mass399.32
IUPAC Name[(5S,6S)-5-[(3aS,4S,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2-tert-butyl-5-methyl-6,7-dihydro-4H-indazol-6-yl]methanol
SMILESC=C1CC[C@H]2[C@@H](CN)[C@@H]([C@]3(C)Cc4cn(C(C)(C)C)nc4C[C@@H]3CO)CC[C@]12C
InChIInChI=1S/C25H41N3O/c1-16-7-8-20-19(13-26)21(9-10-24(16,20)5)25(6)12-17-14-28(23(2,3)4)27-22(17)11-18(25)15-29/h14,18-21,29H,1,7-13,15,26H2,2-6H3/t18-,19-,20+,21+,24-,25-/m1/s1
InChIKeyCAJLMLHBDGIJAQ-OGGCUATRSA-N
XLogP4.31
TPSA64.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.62
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(5S,6S)-5-[(3aS,4S,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2-tert-butyl-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 [(5S,6S)-5-[(3aS,4S,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2-tert-butyl-5-methyl-6,7-dihydro-4H-indazol-6-yl]methanol?
The IUPAC name of [(5S,6S)-5-[(3aS,4S,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2-tert-butyl-5-methyl-6,7-dihydro-4H-indazol-6-yl]methanol (CID 139561915) is [(5S,6S)-5-[(3aS,4S,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2-tert-butyl-5-methyl-6,7-dihydro-4H-indazol-6-yl]methanol.
What is the SMILES notation for [(5S,6S)-5-[(3aS,4S,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2-tert-butyl-5-methyl-6,7-dihydro-4H-indazol-6-yl]methanol?
The canonical SMILES for [(5S,6S)-5-[(3aS,4S,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2-tert-butyl-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(C(C)(C)C)nc4C[C@@H]3CO)CC[C@]12C.
What is the InChIKey of [(5S,6S)-5-[(3aS,4S,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2-tert-butyl-5-methyl-6,7-dihydro-4H-indazol-6-yl]methanol?
The InChIKey is CAJLMLHBDGIJAQ-OGGCUATRSA-N. The full InChI is InChI=1S/C25H41N3O/c1-16-7-8-20-19(13-26)21(9-10-24(16,20)5)25(6)12-17-14-28(23(2,3)4)27-22(17)11-18(25)15-29/h14,18-21,29H,1,7-13,15,26H2,2-6H3/t18-,19-,20+,21+,24-,25-/m1/s1.
What are the key properties of [(5S,6S)-5-[(3aS,4S,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2-tert-butyl-5-methyl-6,7-dihydro-4H-indazol-6-yl]methanol?
[(5S,6S)-5-[(3aS,4S,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2-tert-butyl-5-methyl-6,7-dihydro-4H-indazol-6-yl]methanol has a molecular weight of 399.62 g/mol, XLogP of 4.31, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,6S)-5-[(3aS,4S,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2-tert-butyl-5-methyl-6,7-dihydro-4H-indazol-6-yl]methanol is sourced from PubChem (CID 139561915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).