[(5R,6S)-5-[(5aS,6R,7S,9aS)-6-(hydroxymethyl)-9a-methyl-5,5a,6,7,8,9-hexahydroindeno[1,2-b]pyridin-7-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol

C23H31N3O2 — CID 155789811

IUPAC[(5R,6S)-5-[(5aS,6R,7S,9aS)-6-(hydroxymethyl)-9a-methyl-5,5a,6,7,8,9-hexahydroindeno[1,2-b]pyridin-7-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol
SMILESC[C@]1([C@H]2CC[C@]3(C)c4ncccc4C[C@H]3[C@@H]2CO)Cc2cn[nH]c2C[C@@H]1CO
InChIInChI=1S/C23H31N3O2/c1-22-6-5-18(17(13-28)19(22)8-14-4-3-7-24-21(14)22)23(2)10-15-11-25-26-20(15)9-16(23)12-27/h3-4,7,11,16-19,27-28H,5-6,8-10,12-13H2,1-2H3,(H,25,26)/t16-,17-,18+,19+,22+,23+/m1/s1
InChIKeyXKTBYWJCBVELJY-VCQLBNADSA-N
MW381.52 g/mol
LogP2.67
Rot. Bonds3

About [(5R,6S)-5-[(5aS,6R,7S,9aS)-6-(hydroxymethyl)-9a-methyl-5,5a,6,7,8,9-hexahydroindeno[1,2-b]pyridin-7-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol

[(5R,6S)-5-[(5aS,6R,7S,9aS)-6-(hydroxymethyl)-9a-methyl-5,5a,6,7,8,9-hexahydroindeno[1,2-b]pyridin-7-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol (PubChem CID 155789811) has the molecular formula C23H31N3O2 and a molecular weight of 381.52 g/mol. Its IUPAC name is [(5R,6S)-5-[(5aS,6R,7S,9aS)-6-(hydroxymethyl)-9a-methyl-5,5a,6,7,8,9-hexahydroindeno[1,2-b]pyridin-7-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol.

Molecular Properties

Compound Name[(5R,6S)-5-[(5aS,6R,7S,9aS)-6-(hydroxymethyl)-9a-methyl-5,5a,6,7,8,9-hexahydroindeno[1,2-b]pyridin-7-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol
PubChem CID155789811
Molecular FormulaC23H31N3O2
Molecular Weight381.52 g/mol
Exact Mass381.24
IUPAC Name[(5R,6S)-5-[(5aS,6R,7S,9aS)-6-(hydroxymethyl)-9a-methyl-5,5a,6,7,8,9-hexahydroindeno[1,2-b]pyridin-7-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol
SMILESC[C@]1([C@H]2CC[C@]3(C)c4ncccc4C[C@H]3[C@@H]2CO)Cc2cn[nH]c2C[C@@H]1CO
InChIInChI=1S/C23H31N3O2/c1-22-6-5-18(17(13-28)19(22)8-14-4-3-7-24-21(14)22)23(2)10-15-11-25-26-20(15)9-16(23)12-27/h3-4,7,11,16-19,27-28H,5-6,8-10,12-13H2,1-2H3,(H,25,26)/t16-,17-,18+,19+,22+,23+/m1/s1
InChIKeyXKTBYWJCBVELJY-VCQLBNADSA-N
XLogP2.67
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze [(5R,6S)-5-[(5aS,6R,7S,9aS)-6-(hydroxymethyl)-9a-methyl-5,5a,6,7,8,9-hexahydroindeno[1,2-b]pyridin-7-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-[(5aS,6R,7S,9aS)-6-(hydroxymethyl)-9a-methyl-5,5a,6,7,8,9-hexahydroindeno[1,2-b]pyridin-7-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol?
The IUPAC name of [(5R,6S)-5-[(5aS,6R,7S,9aS)-6-(hydroxymethyl)-9a-methyl-5,5a,6,7,8,9-hexahydroindeno[1,2-b]pyridin-7-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol (CID 155789811) is [(5R,6S)-5-[(5aS,6R,7S,9aS)-6-(hydroxymethyl)-9a-methyl-5,5a,6,7,8,9-hexahydroindeno[1,2-b]pyridin-7-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol.
What is the SMILES notation for [(5R,6S)-5-[(5aS,6R,7S,9aS)-6-(hydroxymethyl)-9a-methyl-5,5a,6,7,8,9-hexahydroindeno[1,2-b]pyridin-7-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol?
The canonical SMILES for [(5R,6S)-5-[(5aS,6R,7S,9aS)-6-(hydroxymethyl)-9a-methyl-5,5a,6,7,8,9-hexahydroindeno[1,2-b]pyridin-7-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol is C[C@]1([C@H]2CC[C@]3(C)c4ncccc4C[C@H]3[C@@H]2CO)Cc2cn[nH]c2C[C@@H]1CO.
What is the InChIKey of [(5R,6S)-5-[(5aS,6R,7S,9aS)-6-(hydroxymethyl)-9a-methyl-5,5a,6,7,8,9-hexahydroindeno[1,2-b]pyridin-7-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol?
The InChIKey is XKTBYWJCBVELJY-VCQLBNADSA-N. The full InChI is InChI=1S/C23H31N3O2/c1-22-6-5-18(17(13-28)19(22)8-14-4-3-7-24-21(14)22)23(2)10-15-11-25-26-20(15)9-16(23)12-27/h3-4,7,11,16-19,27-28H,5-6,8-10,12-13H2,1-2H3,(H,25,26)/t16-,17-,18+,19+,22+,23+/m1/s1.
What are the key properties of [(5R,6S)-5-[(5aS,6R,7S,9aS)-6-(hydroxymethyl)-9a-methyl-5,5a,6,7,8,9-hexahydroindeno[1,2-b]pyridin-7-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol?
[(5R,6S)-5-[(5aS,6R,7S,9aS)-6-(hydroxymethyl)-9a-methyl-5,5a,6,7,8,9-hexahydroindeno[1,2-b]pyridin-7-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol has a molecular weight of 381.52 g/mol, XLogP of 2.67, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,6S)-5-[(5aS,6R,7S,9aS)-6-(hydroxymethyl)-9a-methyl-5,5a,6,7,8,9-hexahydroindeno[1,2-b]pyridin-7-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol is sourced from PubChem (CID 155789811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).