[5-[4-(hydroxymethyl)-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

C21H32N2O2 — CID 123502951

IUPAC[5-[4-(hydroxymethyl)-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=C1CCC2C(CO)C(C3(C)Cc4cn[nH]c4CC3CO)CCC12C
InChIInChI=1S/C21H32N2O2/c1-13-4-5-17-16(12-25)18(6-7-20(13,17)2)21(3)9-14-10-22-23-19(14)8-15(21)11-24/h10,15-18,24-25H,1,4-9,11-12H2,2-3H3,(H,22,23)
InChIKeyNKOOSJMGUWQDAV-UHFFFAOYSA-N
MW344.50 g/mol
LogP3.11
Rot. Bonds3

About [5-[4-(hydroxymethyl)-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

[5-[4-(hydroxymethyl)-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 123502951) has the molecular formula C21H32N2O2 and a molecular weight of 344.50 g/mol. Its IUPAC name is [5-[4-(hydroxymethyl)-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[5-[4-(hydroxymethyl)-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 CID123502951
Molecular FormulaC21H32N2O2
Molecular Weight344.50 g/mol
Exact Mass344.25
IUPAC Name[5-[4-(hydroxymethyl)-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=C1CCC2C(CO)C(C3(C)Cc4cn[nH]c4CC3CO)CCC12C
InChIInChI=1S/C21H32N2O2/c1-13-4-5-17-16(12-25)18(6-7-20(13,17)2)21(3)9-14-10-22-23-19(14)8-15(21)11-24/h10,15-18,24-25H,1,4-9,11-12H2,2-3H3,(H,22,23)
InChIKeyNKOOSJMGUWQDAV-UHFFFAOYSA-N
XLogP3.11
TPSA69.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [5-[4-(hydroxymethyl)-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 with MolForge

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Launch Full Analysis

Related Compounds

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CID 25249
16beta-Hydroxystanozolol
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(4R)-4-[(1S,2S,10S,11R,12R,13S,14S,17R,18R)-11-ethyl-12-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-yl]pentanoic acid
CID 145177850
[3,2-c]Pyrazole-androst-4-en-17beta-ol
CID 125181411
(10R,13S)-10,13-Dimethyl-17-(2H-pyrazol-3-yl)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 44340421
(1R,2S,10S,13R,14S,17S,18S)-2,17,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-ol
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1'H-Lup-20(29)-eno[3,2-c]pyrazol-28-oic acid
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1,10a,12a-Trimethyl-1,2,3,3a,3b,4,5,5a,6,8,10,10a,10b,11,12,12a-hexadecahydrocyclopenta(5,6)naphtho(1,2-f)indazol-1-ol
CID 5277
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10,13-dimethyl-17-(1H-pyrazol-5-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
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(1R,2R,10R,13R,14R,17S,20S,21R,22R)-2,9,9,13,14-pentamethyl-20-propan-2-yl-6,7-diazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid
CID 56928317

Frequently Asked Questions

What is the IUPAC name of [5-[4-(hydroxymethyl)-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 [5-[4-(hydroxymethyl)-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 123502951) is [5-[4-(hydroxymethyl)-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 [5-[4-(hydroxymethyl)-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 [5-[4-(hydroxymethyl)-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=C1CCC2C(CO)C(C3(C)Cc4cn[nH]c4CC3CO)CCC12C.
What is the InChIKey of [5-[4-(hydroxymethyl)-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 NKOOSJMGUWQDAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O2/c1-13-4-5-17-16(12-25)18(6-7-20(13,17)2)21(3)9-14-10-22-23-19(14)8-15(21)11-24/h10,15-18,24-25H,1,4-9,11-12H2,2-3H3,(H,22,23).
What are the key properties of [5-[4-(hydroxymethyl)-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?
[5-[4-(hydroxymethyl)-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 344.50 g/mol, XLogP of 3.11, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-(hydroxymethyl)-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 123502951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).