[(5R,6S)-5-[(1S,3aS,4S,5S,7R,7aR)-4-(aminomethyl)-1,7-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol

C21H35N3O — CID 175352570

IUPAC[(5R,6S)-5-[(1S,3aS,4S,5S,7R,7aR)-4-(aminomethyl)-1,7-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol
SMILESC[C@@H]1C[C@H]([C@@]2(C)Cc3cn[nH]c3C[C@@H]2CO)[C@@H](CN)[C@H]2CC[C@H](C)[C@@H]21
InChIInChI=1S/C21H35N3O/c1-12-4-5-16-17(9-22)18(6-13(2)20(12)16)21(3)8-14-10-23-24-19(14)7-15(21)11-25/h10,12-13,15-18,20,25H,4-9,11,22H2,1-3H3,(H,23,24)/t12-,13+,15+,16+,17-,18-,20+,21-/m0/s1
InChIKeyYOGJOCCDSWYPHC-IDAIDAARSA-N
MW345.53 g/mol
LogP3.02
Rot. Bonds3

About [(5R,6S)-5-[(1S,3aS,4S,5S,7R,7aR)-4-(aminomethyl)-1,7-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol

[(5R,6S)-5-[(1S,3aS,4S,5S,7R,7aR)-4-(aminomethyl)-1,7-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol (PubChem CID 175352570) has the molecular formula C21H35N3O and a molecular weight of 345.53 g/mol. Its IUPAC name is [(5R,6S)-5-[(1S,3aS,4S,5S,7R,7aR)-4-(aminomethyl)-1,7-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol.

Molecular Properties

Compound Name[(5R,6S)-5-[(1S,3aS,4S,5S,7R,7aR)-4-(aminomethyl)-1,7-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol
PubChem CID175352570
Molecular FormulaC21H35N3O
Molecular Weight345.53 g/mol
Exact Mass345.28
IUPAC Name[(5R,6S)-5-[(1S,3aS,4S,5S,7R,7aR)-4-(aminomethyl)-1,7-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol
SMILESC[C@@H]1C[C@H]([C@@]2(C)Cc3cn[nH]c3C[C@@H]2CO)[C@@H](CN)[C@H]2CC[C@H](C)[C@@H]21
InChIInChI=1S/C21H35N3O/c1-12-4-5-16-17(9-22)18(6-13(2)20(12)16)21(3)8-14-10-23-24-19(14)7-15(21)11-25/h10,12-13,15-18,20,25H,4-9,11,22H2,1-3H3,(H,23,24)/t12-,13+,15+,16+,17-,18-,20+,21-/m0/s1
InChIKeyYOGJOCCDSWYPHC-IDAIDAARSA-N
XLogP3.02
TPSA74.93 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.53
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze [(5R,6S)-5-[(1S,3aS,4S,5S,7R,7aR)-4-(aminomethyl)-1,7-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(5R,6S)-5-[(1S,3aS,4S,5S,7R,7aR)-4-(aminomethyl)-1,7-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol?
The IUPAC name of [(5R,6S)-5-[(1S,3aS,4S,5S,7R,7aR)-4-(aminomethyl)-1,7-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol (CID 175352570) is [(5R,6S)-5-[(1S,3aS,4S,5S,7R,7aR)-4-(aminomethyl)-1,7-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol.
What is the SMILES notation for [(5R,6S)-5-[(1S,3aS,4S,5S,7R,7aR)-4-(aminomethyl)-1,7-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol?
The canonical SMILES for [(5R,6S)-5-[(1S,3aS,4S,5S,7R,7aR)-4-(aminomethyl)-1,7-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol is C[C@@H]1C[C@H]([C@@]2(C)Cc3cn[nH]c3C[C@@H]2CO)[C@@H](CN)[C@H]2CC[C@H](C)[C@@H]21.
What is the InChIKey of [(5R,6S)-5-[(1S,3aS,4S,5S,7R,7aR)-4-(aminomethyl)-1,7-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol?
The InChIKey is YOGJOCCDSWYPHC-IDAIDAARSA-N. The full InChI is InChI=1S/C21H35N3O/c1-12-4-5-16-17(9-22)18(6-13(2)20(12)16)21(3)8-14-10-23-24-19(14)7-15(21)11-25/h10,12-13,15-18,20,25H,4-9,11,22H2,1-3H3,(H,23,24)/t12-,13+,15+,16+,17-,18-,20+,21-/m0/s1.
What are the key properties of [(5R,6S)-5-[(1S,3aS,4S,5S,7R,7aR)-4-(aminomethyl)-1,7-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol?
[(5R,6S)-5-[(1S,3aS,4S,5S,7R,7aR)-4-(aminomethyl)-1,7-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol has a molecular weight of 345.53 g/mol, XLogP of 3.02, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,6S)-5-[(1S,3aS,4S,5S,7R,7aR)-4-(aminomethyl)-1,7-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol is sourced from PubChem (CID 175352570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).