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

C23H37N3O — CID 139561860

IUPAC[(5R,6S)-5-[(3aS,4R,5S,7aS)-4-[(dimethylamino)methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol
SMILESC=C1CC[C@H]2[C@H](CN(C)C)[C@@H]([C@@]3(C)Cc4cn[nH]c4C[C@@H]3CO)CC[C@]12C
InChIInChI=1S/C23H37N3O/c1-15-6-7-19-18(13-26(4)5)20(8-9-22(15,19)2)23(3)11-16-12-24-25-21(16)10-17(23)14-27/h12,17-20,27H,1,6-11,13-14H2,2-5H3,(H,24,25)/t17-,18+,19+,20+,22-,23+/m1/s1
InChIKeyKJZHYLBRANJRFI-BRZPEFIWSA-N
MW371.57 g/mol
LogP3.68
Rot. Bonds4

About [(5R,6S)-5-[(3aS,4R,5S,7aS)-4-[(dimethylamino)methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol

[(5R,6S)-5-[(3aS,4R,5S,7aS)-4-[(dimethylamino)methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol (PubChem CID 139561860) has the molecular formula C23H37N3O and a molecular weight of 371.57 g/mol. Its IUPAC name is [(5R,6S)-5-[(3aS,4R,5S,7aS)-4-[(dimethylamino)methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol.

Molecular Properties

Compound Name[(5R,6S)-5-[(3aS,4R,5S,7aS)-4-[(dimethylamino)methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol
PubChem CID139561860
Molecular FormulaC23H37N3O
Molecular Weight371.57 g/mol
Exact Mass371.29
IUPAC Name[(5R,6S)-5-[(3aS,4R,5S,7aS)-4-[(dimethylamino)methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol
SMILESC=C1CC[C@H]2[C@H](CN(C)C)[C@@H]([C@@]3(C)Cc4cn[nH]c4C[C@@H]3CO)CC[C@]12C
InChIInChI=1S/C23H37N3O/c1-15-6-7-19-18(13-26(4)5)20(8-9-22(15,19)2)23(3)11-16-12-24-25-21(16)10-17(23)14-27/h12,17-20,27H,1,6-11,13-14H2,2-5H3,(H,24,25)/t17-,18+,19+,20+,22-,23+/m1/s1
InChIKeyKJZHYLBRANJRFI-BRZPEFIWSA-N
XLogP3.68
TPSA52.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.57
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(dimethylamino)methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol?
The IUPAC name of [(5R,6S)-5-[(3aS,4R,5S,7aS)-4-[(dimethylamino)methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol (CID 139561860) is [(5R,6S)-5-[(3aS,4R,5S,7aS)-4-[(dimethylamino)methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol.
What is the SMILES notation for [(5R,6S)-5-[(3aS,4R,5S,7aS)-4-[(dimethylamino)methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol?
The canonical SMILES for [(5R,6S)-5-[(3aS,4R,5S,7aS)-4-[(dimethylamino)methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol is C=C1CC[C@H]2[C@H](CN(C)C)[C@@H]([C@@]3(C)Cc4cn[nH]c4C[C@@H]3CO)CC[C@]12C.
What is the InChIKey of [(5R,6S)-5-[(3aS,4R,5S,7aS)-4-[(dimethylamino)methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol?
The InChIKey is KJZHYLBRANJRFI-BRZPEFIWSA-N. The full InChI is InChI=1S/C23H37N3O/c1-15-6-7-19-18(13-26(4)5)20(8-9-22(15,19)2)23(3)11-16-12-24-25-21(16)10-17(23)14-27/h12,17-20,27H,1,6-11,13-14H2,2-5H3,(H,24,25)/t17-,18+,19+,20+,22-,23+/m1/s1.
What are the key properties of [(5R,6S)-5-[(3aS,4R,5S,7aS)-4-[(dimethylamino)methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol?
[(5R,6S)-5-[(3aS,4R,5S,7aS)-4-[(dimethylamino)methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol has a molecular weight of 371.57 g/mol, XLogP of 3.68, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,6S)-5-[(3aS,4R,5S,7aS)-4-[(dimethylamino)methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol is sourced from PubChem (CID 139561860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).