(1R,9R,10R)-5-(pyridin-2-ylamino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol

C21H25N3O — CID 123402373

IUPAC(1R,9R,10R)-5-(pyridin-2-ylamino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol
SMILESOc1cc2c(cc1Nc1ccccn1)C[C@H]1NCC[C@@]23CCCC[C@@H]13
InChIInChI=1S/C21H25N3O/c25-19-13-16-14(12-18(19)24-20-6-2-4-9-23-20)11-17-15-5-1-3-7-21(15,16)8-10-22-17/h2,4,6,9,12-13,15,17,22,25H,1,3,5,7-8,10-11H2,(H,23,24)/t15-,17+,21+/m0/s1
InChIKeyWSTJAKJAGUJXCC-LUQKVYGDSA-N
MW335.45 g/mol
LogP3.88
Rot. Bonds2

About (1R,9R,10R)-5-(pyridin-2-ylamino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol

(1R,9R,10R)-5-(pyridin-2-ylamino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol (PubChem CID 123402373) has the molecular formula C21H25N3O and a molecular weight of 335.45 g/mol. Its IUPAC name is (1R,9R,10R)-5-(pyridin-2-ylamino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol.

Molecular Properties

Compound Name(1R,9R,10R)-5-(pyridin-2-ylamino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol
PubChem CID123402373
Molecular FormulaC21H25N3O
Molecular Weight335.45 g/mol
Exact Mass335.20
IUPAC Name(1R,9R,10R)-5-(pyridin-2-ylamino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol
SMILESOc1cc2c(cc1Nc1ccccn1)C[C@H]1NCC[C@@]23CCCC[C@@H]13
InChIInChI=1S/C21H25N3O/c25-19-13-16-14(12-18(19)24-20-6-2-4-9-23-20)11-17-15-5-1-3-7-21(15,16)8-10-22-17/h2,4,6,9,12-13,15,17,22,25H,1,3,5,7-8,10-11H2,(H,23,24)/t15-,17+,21+/m0/s1
InChIKeyWSTJAKJAGUJXCC-LUQKVYGDSA-N
XLogP3.88
TPSA57.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,9R,10R)-5-(pyridin-2-ylamino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol with MolForge

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Related Compounds

7-[(2,5-Dimethylphenyl)-(pyridin-2-ylamino)methyl]quinolin-8-ol
CID 2896251
7-[[(4-Methyl-2-pyridinyl)amino](2-naphthyl)methyl]-8-quinolinol
CID 2906864
7-[Mesityl(2-pyridinylamino)methyl]-8-quinolinol
CID 5198770
7-{(2-Methylphenyl)[(4-methylpyridin-2-yl)amino]methyl}quinolin-8-ol
CID 2895850
2-Methyl-7-[(2-methylphenyl)(pyridin-2-ylamino)methyl]quinolin-8-ol
CID 2907464
7-[(2-Methylphenyl)[(pyridin-2-YL)amino]methyl]quinolin-8-OL
CID 3775980
7-[(2,5-Dimethylphenyl)[(4-methylpyridin-2-YL)amino]methyl]quinolin-8-OL
CID 2907450
7-[(4-Phenylphenyl)-(pyridin-2-ylamino)methyl]quinolin-8-ol
CID 172452632
7-[[(4-Methylpyridin-2-yl)amino]-(4-propan-2-ylphenyl)methyl]quinolin-8-ol
CID 2896230
7-[(2,5-Dimethylphenyl)(pyridin-2-ylamino)methyl]-2-methylquinolin-8-ol
CID 2923574
2-Methyl-7-{[4-(propan-2-yl)phenyl](pyridin-2-ylamino)methyl}quinolin-8-ol
CID 2923939
7-{[4-(Methylethyl)phenyl](2-pyridylamino)methyl}quinolin-8-ol
CID 3723950

Frequently Asked Questions

What is the IUPAC name of (1R,9R,10R)-5-(pyridin-2-ylamino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol?
The IUPAC name of (1R,9R,10R)-5-(pyridin-2-ylamino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol (CID 123402373) is (1R,9R,10R)-5-(pyridin-2-ylamino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol.
What is the SMILES notation for (1R,9R,10R)-5-(pyridin-2-ylamino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol?
The canonical SMILES for (1R,9R,10R)-5-(pyridin-2-ylamino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol is Oc1cc2c(cc1Nc1ccccn1)C[C@H]1NCC[C@@]23CCCC[C@@H]13.
What is the InChIKey of (1R,9R,10R)-5-(pyridin-2-ylamino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol?
The InChIKey is WSTJAKJAGUJXCC-LUQKVYGDSA-N. The full InChI is InChI=1S/C21H25N3O/c25-19-13-16-14(12-18(19)24-20-6-2-4-9-23-20)11-17-15-5-1-3-7-21(15,16)8-10-22-17/h2,4,6,9,12-13,15,17,22,25H,1,3,5,7-8,10-11H2,(H,23,24)/t15-,17+,21+/m0/s1.
What are the key properties of (1R,9R,10R)-5-(pyridin-2-ylamino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol?
(1R,9R,10R)-5-(pyridin-2-ylamino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol has a molecular weight of 335.45 g/mol, XLogP of 3.88, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,10R)-5-(pyridin-2-ylamino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol is sourced from PubChem (CID 123402373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).