2-(5-piperidin-4-yl-4,5,7,9,10-pentazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),3,8,10-pentaen-11-yl)phenol

C18H18N6O — CID 170625362

IUPAC2-(5-piperidin-4-yl-4,5,7,9,10-pentazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),3,8,10-pentaen-11-yl)phenol
SMILESOc1ccccc1-c1cc2c(nn1)[nH]c1c2cnn1C1CCNCC1
InChIInChI=1S/C18H18N6O/c25-16-4-2-1-3-12(16)15-9-13-14-10-20-24(11-5-7-19-8-6-11)18(14)21-17(13)23-22-15/h1-4,9-11,19,25H,5-8H2,(H,21,23)
InChIKeyJWDYZQCALWRPKA-UHFFFAOYSA-N
MW334.38 g/mol
LogP2.60
Rot. Bonds2

About 2-(5-piperidin-4-yl-4,5,7,9,10-pentazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),3,8,10-pentaen-11-yl)phenol

2-(5-piperidin-4-yl-4,5,7,9,10-pentazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),3,8,10-pentaen-11-yl)phenol (PubChem CID 170625362) has the molecular formula C18H18N6O and a molecular weight of 334.38 g/mol. Its IUPAC name is 2-(5-piperidin-4-yl-4,5,7,9,10-pentazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),3,8,10-pentaen-11-yl)phenol.

Molecular Properties

Compound Name2-(5-piperidin-4-yl-4,5,7,9,10-pentazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),3,8,10-pentaen-11-yl)phenol
PubChem CID170625362
Molecular FormulaC18H18N6O
Molecular Weight334.38 g/mol
Exact Mass334.15
IUPAC Name2-(5-piperidin-4-yl-4,5,7,9,10-pentazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),3,8,10-pentaen-11-yl)phenol
SMILESOc1ccccc1-c1cc2c(nn1)[nH]c1c2cnn1C1CCNCC1
InChIInChI=1S/C18H18N6O/c25-16-4-2-1-3-12(16)15-9-13-14-10-20-24(11-5-7-19-8-6-11)18(14)21-17(13)23-22-15/h1-4,9-11,19,25H,5-8H2,(H,21,23)
InChIKeyJWDYZQCALWRPKA-UHFFFAOYSA-N
XLogP2.60
TPSA91.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-(5-piperidin-4-yl-4,5,7,9,10-pentazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),3,8,10-pentaen-11-yl)phenol with MolForge

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Related Compounds

2-[3-(ethylamino)-1-piperidin-4-ylpyrazolo[4,3-c]pyridazin-6-yl]phenol
CID 168896307
2-[6-amino-5-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyridazin-3-yl]phenol
CID 175422586
2-[(3S)-3-methyl-4-(5-piperazin-1-ylpyrimidin-2-yl)-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]phenol
CID 166459038
3-(2-hydroxyphenyl)-9H-pyridazino[3,4-b]indole-6-carboxylic acid
CID 167081094
11-(2-hydroxyphenyl)-4,7,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-4-carboxylic acid
CID 175463999
12-(2-hydroxyphenyl)-4,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2(6),9,11-tetraene-3,7-dione
CID 156562164
2-(5-chloro-7H-pyrrolo[2,3-c]pyridazin-3-yl)phenol
CID 163374209
2-[(3R)-4-[5-[1-(7-azaspiro[3.5]nonan-2-yl)piperidin-4-yl]pyrimidin-2-yl]-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]phenol
CID 166459362
2-[(3R)-4-cyclopropyl-3-(difluoromethyl)-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]phenol
CID 166459100
1-[12-(2-hydroxyphenyl)-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]ethanone
CID 163374412
2-[6-amino-5-[1-(1-cyclohexylpiperidin-4-yl)-5-methylpyrazol-4-yl]pyridazin-3-yl]phenol
CID 170624487
2-[4-[4-[4-(2-azaspiro[3.3]heptan-6-yl)piperazin-1-yl]cyclohexyl]-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]phenol
CID 170613261

Frequently Asked Questions

What is the IUPAC name of 2-(5-piperidin-4-yl-4,5,7,9,10-pentazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),3,8,10-pentaen-11-yl)phenol?
The IUPAC name of 2-(5-piperidin-4-yl-4,5,7,9,10-pentazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),3,8,10-pentaen-11-yl)phenol (CID 170625362) is 2-(5-piperidin-4-yl-4,5,7,9,10-pentazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),3,8,10-pentaen-11-yl)phenol.
What is the SMILES notation for 2-(5-piperidin-4-yl-4,5,7,9,10-pentazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),3,8,10-pentaen-11-yl)phenol?
The canonical SMILES for 2-(5-piperidin-4-yl-4,5,7,9,10-pentazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),3,8,10-pentaen-11-yl)phenol is Oc1ccccc1-c1cc2c(nn1)[nH]c1c2cnn1C1CCNCC1.
What is the InChIKey of 2-(5-piperidin-4-yl-4,5,7,9,10-pentazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),3,8,10-pentaen-11-yl)phenol?
The InChIKey is JWDYZQCALWRPKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O/c25-16-4-2-1-3-12(16)15-9-13-14-10-20-24(11-5-7-19-8-6-11)18(14)21-17(13)23-22-15/h1-4,9-11,19,25H,5-8H2,(H,21,23).
What are the key properties of 2-(5-piperidin-4-yl-4,5,7,9,10-pentazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),3,8,10-pentaen-11-yl)phenol?
2-(5-piperidin-4-yl-4,5,7,9,10-pentazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),3,8,10-pentaen-11-yl)phenol has a molecular weight of 334.38 g/mol, XLogP of 2.60, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-piperidin-4-yl-4,5,7,9,10-pentazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),3,8,10-pentaen-11-yl)phenol is sourced from PubChem (CID 170625362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).