[(5R,6S)-5-[(4R,5S)-4-(aminomethyl)-1,1-dimethyl-2,3,4,5,6,7-hexahydroinden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol

C21H33N3O — CID 139561563

IUPAC[(5R,6S)-5-[(4R,5S)-4-(aminomethyl)-1,1-dimethyl-2,3,4,5,6,7-hexahydroinden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol
SMILESCC1(C)CCC2=C1CC[C@H]([C@@]1(C)Cc3cn[nH]c3C[C@@H]1CO)[C@H]2CN
InChIInChI=1S/C21H33N3O/c1-20(2)7-6-15-16(10-22)18(5-4-17(15)20)21(3)9-13-11-23-24-19(13)8-14(21)12-25/h11,14,16,18,25H,4-10,12,22H2,1-3H3,(H,23,24)/t14-,16+,18+,21+/m1/s1
InChIKeyQTQMWIMAUPSPIT-JXNBOPDTSA-N
MW343.52 g/mol
LogP3.22
Rot. Bonds3

About [(5R,6S)-5-[(4R,5S)-4-(aminomethyl)-1,1-dimethyl-2,3,4,5,6,7-hexahydroinden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol

[(5R,6S)-5-[(4R,5S)-4-(aminomethyl)-1,1-dimethyl-2,3,4,5,6,7-hexahydroinden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol (PubChem CID 139561563) has the molecular formula C21H33N3O and a molecular weight of 343.52 g/mol. Its IUPAC name is [(5R,6S)-5-[(4R,5S)-4-(aminomethyl)-1,1-dimethyl-2,3,4,5,6,7-hexahydroinden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol.

Molecular Properties

Compound Name[(5R,6S)-5-[(4R,5S)-4-(aminomethyl)-1,1-dimethyl-2,3,4,5,6,7-hexahydroinden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol
PubChem CID139561563
Molecular FormulaC21H33N3O
Molecular Weight343.52 g/mol
Exact Mass343.26
IUPAC Name[(5R,6S)-5-[(4R,5S)-4-(aminomethyl)-1,1-dimethyl-2,3,4,5,6,7-hexahydroinden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol
SMILESCC1(C)CCC2=C1CC[C@H]([C@@]1(C)Cc3cn[nH]c3C[C@@H]1CO)[C@H]2CN
InChIInChI=1S/C21H33N3O/c1-20(2)7-6-15-16(10-22)18(5-4-17(15)20)21(3)9-13-11-23-24-19(13)8-14(21)12-25/h11,14,16,18,25H,4-10,12,22H2,1-3H3,(H,23,24)/t14-,16+,18+,21+/m1/s1
InChIKeyQTQMWIMAUPSPIT-JXNBOPDTSA-N
XLogP3.22
TPSA74.93 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.52
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(5R,6S)-5-[(4R,5S)-4-(aminomethyl)-1,1-dimethyl-2,3,4,5,6,7-hexahydroinden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol with MolForge

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Related Compounds

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CID 25249
16beta-Hydroxystanozolol
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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
(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
CID 73265407
17alpha-Demethylated stanozolol
CID 11897297
Stanozolol-d3
CID 90476982
(2S,10S,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
CID 6426704
(2S,10S,17R,18S)-17-ethynyl-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-ol
CID 44306388
(1R,2R,10R,11R,13R,14R,17S,18R,19R)-2,9,9,13,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-diene-11,19-diol
CID 155549721
17beta-Hydroxy-17alpha-methylandrostano[3,2-c]pyrazole
CID 44629810
(4,5,6,7-tetrahydro-1H-indazol-4-yl)methanol
CID 155978058
(1R,2R,10R,13R,14R,17S,18R,19R)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-2,9,9,13,14-pentamethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-19-ol
CID 172446775

Frequently Asked Questions

What is the IUPAC name of [(5R,6S)-5-[(4R,5S)-4-(aminomethyl)-1,1-dimethyl-2,3,4,5,6,7-hexahydroinden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol?
The IUPAC name of [(5R,6S)-5-[(4R,5S)-4-(aminomethyl)-1,1-dimethyl-2,3,4,5,6,7-hexahydroinden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol (CID 139561563) is [(5R,6S)-5-[(4R,5S)-4-(aminomethyl)-1,1-dimethyl-2,3,4,5,6,7-hexahydroinden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol.
What is the SMILES notation for [(5R,6S)-5-[(4R,5S)-4-(aminomethyl)-1,1-dimethyl-2,3,4,5,6,7-hexahydroinden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol?
The canonical SMILES for [(5R,6S)-5-[(4R,5S)-4-(aminomethyl)-1,1-dimethyl-2,3,4,5,6,7-hexahydroinden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol is CC1(C)CCC2=C1CC[C@H]([C@@]1(C)Cc3cn[nH]c3C[C@@H]1CO)[C@H]2CN.
What is the InChIKey of [(5R,6S)-5-[(4R,5S)-4-(aminomethyl)-1,1-dimethyl-2,3,4,5,6,7-hexahydroinden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol?
The InChIKey is QTQMWIMAUPSPIT-JXNBOPDTSA-N. The full InChI is InChI=1S/C21H33N3O/c1-20(2)7-6-15-16(10-22)18(5-4-17(15)20)21(3)9-13-11-23-24-19(13)8-14(21)12-25/h11,14,16,18,25H,4-10,12,22H2,1-3H3,(H,23,24)/t14-,16+,18+,21+/m1/s1.
What are the key properties of [(5R,6S)-5-[(4R,5S)-4-(aminomethyl)-1,1-dimethyl-2,3,4,5,6,7-hexahydroinden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol?
[(5R,6S)-5-[(4R,5S)-4-(aminomethyl)-1,1-dimethyl-2,3,4,5,6,7-hexahydroinden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol has a molecular weight of 343.52 g/mol, XLogP of 3.22, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,6S)-5-[(4R,5S)-4-(aminomethyl)-1,1-dimethyl-2,3,4,5,6,7-hexahydroinden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol is sourced from PubChem (CID 139561563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).