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

C22H35N3O — CID 139561078

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]-1,5-dimethyl-6,7-dihydro-4H-indazol-6-yl]methanol
SMILESC=C1CC[C@H]2[C@H](CN)[C@@H]([C@@]3(C)Cc4cnn(C)c4C[C@@H]3CO)CC[C@]12C
InChIInChI=1S/C22H35N3O/c1-14-5-6-18-17(11-23)19(7-8-21(14,18)2)22(3)10-15-12-24-25(4)20(15)9-16(22)13-26/h12,16-19,26H,1,5-11,13,23H2,2-4H3/t16-,17+,18+,19+,21-,22+/m1/s1
InChIKeySHDBVHRNJCYHHZ-WWQHTOJGSA-N
MW357.54 g/mol
LogP3.09
Rot. Bonds3

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]-1,5-dimethyl-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]-1,5-dimethyl-6,7-dihydro-4H-indazol-6-yl]methanol (PubChem CID 139561078) has the molecular formula C22H35N3O and a molecular weight of 357.54 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]-1,5-dimethyl-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]-1,5-dimethyl-6,7-dihydro-4H-indazol-6-yl]methanol
PubChem CID139561078
Molecular FormulaC22H35N3O
Molecular Weight357.54 g/mol
Exact Mass357.28
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]-1,5-dimethyl-6,7-dihydro-4H-indazol-6-yl]methanol
SMILESC=C1CC[C@H]2[C@H](CN)[C@@H]([C@@]3(C)Cc4cnn(C)c4C[C@@H]3CO)CC[C@]12C
InChIInChI=1S/C22H35N3O/c1-14-5-6-18-17(11-23)19(7-8-21(14,18)2)22(3)10-15-12-24-25(4)20(15)9-16(22)13-26/h12,16-19,26H,1,5-11,13,23H2,2-4H3/t16-,17+,18+,19+,21-,22+/m1/s1
InChIKeySHDBVHRNJCYHHZ-WWQHTOJGSA-N
XLogP3.09
TPSA64.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.54
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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]-1,5-dimethyl-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]-1,5-dimethyl-6,7-dihydro-4H-indazol-6-yl]methanol (CID 139561078) 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]-1,5-dimethyl-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]-1,5-dimethyl-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]-1,5-dimethyl-6,7-dihydro-4H-indazol-6-yl]methanol is C=C1CC[C@H]2[C@H](CN)[C@@H]([C@@]3(C)Cc4cnn(C)c4C[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]-1,5-dimethyl-6,7-dihydro-4H-indazol-6-yl]methanol?
The InChIKey is SHDBVHRNJCYHHZ-WWQHTOJGSA-N. The full InChI is InChI=1S/C22H35N3O/c1-14-5-6-18-17(11-23)19(7-8-21(14,18)2)22(3)10-15-12-24-25(4)20(15)9-16(22)13-26/h12,16-19,26H,1,5-11,13,23H2,2-4H3/t16-,17+,18+,19+,21-,22+/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]-1,5-dimethyl-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]-1,5-dimethyl-6,7-dihydro-4H-indazol-6-yl]methanol has a molecular weight of 357.54 g/mol, XLogP of 3.09, 3 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]-1,5-dimethyl-6,7-dihydro-4H-indazol-6-yl]methanol is sourced from PubChem (CID 139561078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).