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

C26H45N3O — CID 139561455

IUPAC[(5R,6S)-5-[4-(aminomethyl)-1,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-1-(2,2-dimethylpropyl)-5-methyl-6,7-dihydro-4H-indazol-6-yl]methanol
SMILESCC1CCC2C(CN)C([C@@]3(C)Cc4cnn(CC(C)(C)C)c4C[C@@H]3CO)CCC12C
InChIInChI=1S/C26H45N3O/c1-17-7-8-21-20(13-27)22(9-10-25(17,21)5)26(6)12-18-14-28-29(16-24(2,3)4)23(18)11-19(26)15-30/h14,17,19-22,30H,7-13,15-16,27H2,1-6H3/t17?,19-,20?,21?,22?,25?,26+/m1/s1
InChIKeyNSLCGFRWTHTJNS-JOOYBWOJSA-N
MW415.67 g/mol
LogP4.68
Rot. Bonds4

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

[(5R,6S)-5-[4-(aminomethyl)-1,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-1-(2,2-dimethylpropyl)-5-methyl-6,7-dihydro-4H-indazol-6-yl]methanol (PubChem CID 139561455) has the molecular formula C26H45N3O and a molecular weight of 415.67 g/mol. Its IUPAC name is [(5R,6S)-5-[4-(aminomethyl)-1,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-1-(2,2-dimethylpropyl)-5-methyl-6,7-dihydro-4H-indazol-6-yl]methanol.

Molecular Properties

Compound Name[(5R,6S)-5-[4-(aminomethyl)-1,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-1-(2,2-dimethylpropyl)-5-methyl-6,7-dihydro-4H-indazol-6-yl]methanol
PubChem CID139561455
Molecular FormulaC26H45N3O
Molecular Weight415.67 g/mol
Exact Mass415.36
IUPAC Name[(5R,6S)-5-[4-(aminomethyl)-1,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-1-(2,2-dimethylpropyl)-5-methyl-6,7-dihydro-4H-indazol-6-yl]methanol
SMILESCC1CCC2C(CN)C([C@@]3(C)Cc4cnn(CC(C)(C)C)c4C[C@@H]3CO)CCC12C
InChIInChI=1S/C26H45N3O/c1-17-7-8-21-20(13-27)22(9-10-25(17,21)5)26(6)12-18-14-28-29(16-24(2,3)4)23(18)11-19(26)15-30/h14,17,19-22,30H,7-13,15-16,27H2,1-6H3/t17?,19-,20?,21?,22?,25?,26+/m1/s1
InChIKeyNSLCGFRWTHTJNS-JOOYBWOJSA-N
XLogP4.68
TPSA64.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.67
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(5R,6S)-5-[4-(aminomethyl)-1,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-1-(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-[4-(aminomethyl)-1,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-1-(2,2-dimethylpropyl)-5-methyl-6,7-dihydro-4H-indazol-6-yl]methanol?
The IUPAC name of [(5R,6S)-5-[4-(aminomethyl)-1,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-1-(2,2-dimethylpropyl)-5-methyl-6,7-dihydro-4H-indazol-6-yl]methanol (CID 139561455) is [(5R,6S)-5-[4-(aminomethyl)-1,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-1-(2,2-dimethylpropyl)-5-methyl-6,7-dihydro-4H-indazol-6-yl]methanol.
What is the SMILES notation for [(5R,6S)-5-[4-(aminomethyl)-1,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-1-(2,2-dimethylpropyl)-5-methyl-6,7-dihydro-4H-indazol-6-yl]methanol?
The canonical SMILES for [(5R,6S)-5-[4-(aminomethyl)-1,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-1-(2,2-dimethylpropyl)-5-methyl-6,7-dihydro-4H-indazol-6-yl]methanol is CC1CCC2C(CN)C([C@@]3(C)Cc4cnn(CC(C)(C)C)c4C[C@@H]3CO)CCC12C.
What is the InChIKey of [(5R,6S)-5-[4-(aminomethyl)-1,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-1-(2,2-dimethylpropyl)-5-methyl-6,7-dihydro-4H-indazol-6-yl]methanol?
The InChIKey is NSLCGFRWTHTJNS-JOOYBWOJSA-N. The full InChI is InChI=1S/C26H45N3O/c1-17-7-8-21-20(13-27)22(9-10-25(17,21)5)26(6)12-18-14-28-29(16-24(2,3)4)23(18)11-19(26)15-30/h14,17,19-22,30H,7-13,15-16,27H2,1-6H3/t17?,19-,20?,21?,22?,25?,26+/m1/s1.
What are the key properties of [(5R,6S)-5-[4-(aminomethyl)-1,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-1-(2,2-dimethylpropyl)-5-methyl-6,7-dihydro-4H-indazol-6-yl]methanol?
[(5R,6S)-5-[4-(aminomethyl)-1,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-1-(2,2-dimethylpropyl)-5-methyl-6,7-dihydro-4H-indazol-6-yl]methanol has a molecular weight of 415.67 g/mol, XLogP of 4.68, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,6S)-5-[4-(aminomethyl)-1,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-1-(2,2-dimethylpropyl)-5-methyl-6,7-dihydro-4H-indazol-6-yl]methanol is sourced from PubChem (CID 139561455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).