[(5S,6S)-5-[(3aS,4S,5S,7aS)-4-(aminomethyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol

C20H33N3O — CID 139561823

IUPAC[(5S,6S)-5-[(3aS,4S,5S,7aS)-4-(aminomethyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol
SMILESC[C@@]12CCC[C@H]1[C@H](CN)[C@@H]([C@]1(C)Cc3cn[nH]c3C[C@@H]1CO)CC2
InChIInChI=1S/C20H33N3O/c1-19-6-3-4-16(19)15(10-21)17(5-7-19)20(2)9-13-11-22-23-18(13)8-14(20)12-24/h11,14-17,24H,3-10,12,21H2,1-2H3,(H,22,23)/t14-,15+,16+,17+,19+,20-/m1/s1
InChIKeyVQCQNYZVGINCLE-PUDAJJFRSA-N
MW331.50 g/mol
LogP2.91
Rot. Bonds3

About [(5S,6S)-5-[(3aS,4S,5S,7aS)-4-(aminomethyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol

[(5S,6S)-5-[(3aS,4S,5S,7aS)-4-(aminomethyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol (PubChem CID 139561823) has the molecular formula C20H33N3O and a molecular weight of 331.50 g/mol. Its IUPAC name is [(5S,6S)-5-[(3aS,4S,5S,7aS)-4-(aminomethyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol.

Molecular Properties

Compound Name[(5S,6S)-5-[(3aS,4S,5S,7aS)-4-(aminomethyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol
PubChem CID139561823
Molecular FormulaC20H33N3O
Molecular Weight331.50 g/mol
Exact Mass331.26
IUPAC Name[(5S,6S)-5-[(3aS,4S,5S,7aS)-4-(aminomethyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol
SMILESC[C@@]12CCC[C@H]1[C@H](CN)[C@@H]([C@]1(C)Cc3cn[nH]c3C[C@@H]1CO)CC2
InChIInChI=1S/C20H33N3O/c1-19-6-3-4-16(19)15(10-21)17(5-7-19)20(2)9-13-11-22-23-18(13)8-14(20)12-24/h11,14-17,24H,3-10,12,21H2,1-2H3,(H,22,23)/t14-,15+,16+,17+,19+,20-/m1/s1
InChIKeyVQCQNYZVGINCLE-PUDAJJFRSA-N
XLogP2.91
TPSA74.93 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.50
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze [(5S,6S)-5-[(3aS,4S,5S,7aS)-4-(aminomethyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-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 [(5S,6S)-5-[(3aS,4S,5S,7aS)-4-(aminomethyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol?
The IUPAC name of [(5S,6S)-5-[(3aS,4S,5S,7aS)-4-(aminomethyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol (CID 139561823) is [(5S,6S)-5-[(3aS,4S,5S,7aS)-4-(aminomethyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol.
What is the SMILES notation for [(5S,6S)-5-[(3aS,4S,5S,7aS)-4-(aminomethyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol?
The canonical SMILES for [(5S,6S)-5-[(3aS,4S,5S,7aS)-4-(aminomethyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol is C[C@@]12CCC[C@H]1[C@H](CN)[C@@H]([C@]1(C)Cc3cn[nH]c3C[C@@H]1CO)CC2.
What is the InChIKey of [(5S,6S)-5-[(3aS,4S,5S,7aS)-4-(aminomethyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol?
The InChIKey is VQCQNYZVGINCLE-PUDAJJFRSA-N. The full InChI is InChI=1S/C20H33N3O/c1-19-6-3-4-16(19)15(10-21)17(5-7-19)20(2)9-13-11-22-23-18(13)8-14(20)12-24/h11,14-17,24H,3-10,12,21H2,1-2H3,(H,22,23)/t14-,15+,16+,17+,19+,20-/m1/s1.
What are the key properties of [(5S,6S)-5-[(3aS,4S,5S,7aS)-4-(aminomethyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol?
[(5S,6S)-5-[(3aS,4S,5S,7aS)-4-(aminomethyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol has a molecular weight of 331.50 g/mol, XLogP of 2.91, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,6S)-5-[(3aS,4S,5S,7aS)-4-(aminomethyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol is sourced from PubChem (CID 139561823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).