(1R,3S,5S,7R)-4-(10-hydroxy-11-methyl-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-3,7-dimethylbicyclo[3.3.1]nonan-1-ol

C20H27BN4O2 — CID 163410951

IUPAC(1R,3S,5S,7R)-4-(10-hydroxy-11-methyl-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-3,7-dimethylbicyclo[3.3.1]nonan-1-ol
SMILESC[C@@H]1C[C@H]2C[C@@](O)(C1)C[C@H](C)C2C1=NN(C)B(O)c2cnc3[nH]ccc3c21
InChIInChI=1S/C20H27BN4O2/c1-11-6-13-9-20(26,7-11)8-12(2)16(13)18-17-14-4-5-22-19(14)23-10-15(17)21(27)25(3)24-18/h4-5,10-13,16,26-27H,6-9H2,1-3H3,(H,22,23)/t11-,12+,13+,16?,20-/m1/s1
InChIKeyAALHLFHLHBMVDJ-ATEOQKIHSA-N
MW366.27 g/mol
LogP1.72
Rot. Bonds1

About (1R,3S,5S,7R)-4-(10-hydroxy-11-methyl-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-3,7-dimethylbicyclo[3.3.1]nonan-1-ol

(1R,3S,5S,7R)-4-(10-hydroxy-11-methyl-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-3,7-dimethylbicyclo[3.3.1]nonan-1-ol (PubChem CID 163410951) has the molecular formula C20H27BN4O2 and a molecular weight of 366.27 g/mol. Its IUPAC name is (1R,3S,5S,7R)-4-(10-hydroxy-11-methyl-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-3,7-dimethylbicyclo[3.3.1]nonan-1-ol.

Molecular Properties

Compound Name(1R,3S,5S,7R)-4-(10-hydroxy-11-methyl-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-3,7-dimethylbicyclo[3.3.1]nonan-1-ol
PubChem CID163410951
Molecular FormulaC20H27BN4O2
Molecular Weight366.27 g/mol
Exact Mass366.22
IUPAC Name(1R,3S,5S,7R)-4-(10-hydroxy-11-methyl-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-3,7-dimethylbicyclo[3.3.1]nonan-1-ol
SMILESC[C@@H]1C[C@H]2C[C@@](O)(C1)C[C@H](C)C2C1=NN(C)B(O)c2cnc3[nH]ccc3c21
InChIInChI=1S/C20H27BN4O2/c1-11-6-13-9-20(26,7-11)8-12(2)16(13)18-17-14-4-5-22-19(14)23-10-15(17)21(27)25(3)24-18/h4-5,10-13,16,26-27H,6-9H2,1-3H3,(H,22,23)/t11-,12+,13+,16?,20-/m1/s1
InChIKeyAALHLFHLHBMVDJ-ATEOQKIHSA-N
XLogP1.72
TPSA84.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.27
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,3S,5S,7R)-4-(10-hydroxy-11-methyl-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-3,7-dimethylbicyclo[3.3.1]nonan-1-ol with MolForge

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Related Compounds

4-(11-ethyl-10-hydroxy-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)adamantan-1-ol
CID 159005534
(1R,3R,4R,5S)-4-(10-hydroxy-11-propan-2-yl-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-3-methylbicyclo[3.2.1]octan-1-ol
CID 174022738
4-(10-hydroxy-11-propan-2-yl-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)adamantan-1-ol
CID 159264472
4-(10-hydroxy-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-7-iodo-3-methylbicyclo[3.3.1]nonan-1-ol
CID 174022721
4-(10-hydroxy-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)adamantan-1-ol
CID 155724228
4-(3-oxa-7,8,14,16-tetraza-2-boratetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),8,10,12,15-pentaen-9-yl)adamantan-1-ol
CID 159119262
9-(5-methyl-2-adamantyl)-3-oxa-7,8,14,16-tetraza-2-boratetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),8,10,12,15-pentaene
CID 167586094
(2S,5R,6S,7S)-6-(4,4-dimethyl-3-oxa-7,8,14,16-tetraza-2-boratetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),8,10,12,15-pentaen-9-yl)tetracyclo[5.3.0.02,5.03,9]decan-3-ol
CID 163993129
4-(3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)adamantan-1-ol
CID 66727116
(3R,5S)-4-(3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)adamantan-1-ol
CID 66726973
10-hydroxy-12-(1-methanidyl-3-methylpiperidin-4-yl)-5,7-diaza-10-boratricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaene;rubidium(1+)
CID 155724278
4,4-dimethyl-9-[(1S,3R)-5-methyl-2-adamantyl]-3-oxa-7,8,16-triaza-2-boratetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),8,10,12,15-pentaene;1-[4-(11-ethyl-10-hydroxy-7,11,12-triaza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclohexyl]-N-methylmethanesulfonamide;N-[3-(10-hydroxy-11-methyl-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]propane-1-sulfonamide;1-[4-(10-hydroxy-11-methyl-7,11,12-triaza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclohexyl]-N-methylmethanesulfonamide;1-[4-(10-hydroxy-7,11,12-triaza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclohexyl]-N-methylmethanesulfonamide
CID 167584390

Frequently Asked Questions

What is the IUPAC name of (1R,3S,5S,7R)-4-(10-hydroxy-11-methyl-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-3,7-dimethylbicyclo[3.3.1]nonan-1-ol?
The IUPAC name of (1R,3S,5S,7R)-4-(10-hydroxy-11-methyl-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-3,7-dimethylbicyclo[3.3.1]nonan-1-ol (CID 163410951) is (1R,3S,5S,7R)-4-(10-hydroxy-11-methyl-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-3,7-dimethylbicyclo[3.3.1]nonan-1-ol.
What is the SMILES notation for (1R,3S,5S,7R)-4-(10-hydroxy-11-methyl-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-3,7-dimethylbicyclo[3.3.1]nonan-1-ol?
The canonical SMILES for (1R,3S,5S,7R)-4-(10-hydroxy-11-methyl-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-3,7-dimethylbicyclo[3.3.1]nonan-1-ol is C[C@@H]1C[C@H]2C[C@@](O)(C1)C[C@H](C)C2C1=NN(C)B(O)c2cnc3[nH]ccc3c21.
What is the InChIKey of (1R,3S,5S,7R)-4-(10-hydroxy-11-methyl-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-3,7-dimethylbicyclo[3.3.1]nonan-1-ol?
The InChIKey is AALHLFHLHBMVDJ-ATEOQKIHSA-N. The full InChI is InChI=1S/C20H27BN4O2/c1-11-6-13-9-20(26,7-11)8-12(2)16(13)18-17-14-4-5-22-19(14)23-10-15(17)21(27)25(3)24-18/h4-5,10-13,16,26-27H,6-9H2,1-3H3,(H,22,23)/t11-,12+,13+,16?,20-/m1/s1.
What are the key properties of (1R,3S,5S,7R)-4-(10-hydroxy-11-methyl-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-3,7-dimethylbicyclo[3.3.1]nonan-1-ol?
(1R,3S,5S,7R)-4-(10-hydroxy-11-methyl-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-3,7-dimethylbicyclo[3.3.1]nonan-1-ol has a molecular weight of 366.27 g/mol, XLogP of 1.72, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5S,7R)-4-(10-hydroxy-11-methyl-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-3,7-dimethylbicyclo[3.3.1]nonan-1-ol is sourced from PubChem (CID 163410951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).