13-chloro-7-methyl-3-pyridin-4-yl-1,7-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-10(17),11(16),12,14-tetraen-3-ol

C21H22ClN3O — CID 53377845

IUPAC13-chloro-7-methyl-3-pyridin-4-yl-1,7-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-10(17),11(16),12,14-tetraen-3-ol
SMILESCN1CCc2c3n(c4ccc(Cl)cc24)CC(O)(c2ccncc2)CC3C1
InChIInChI=1S/C21H22ClN3O/c1-24-9-6-17-18-10-16(22)2-3-19(18)25-13-21(26,11-14(12-24)20(17)25)15-4-7-23-8-5-15/h2-5,7-8,10,14,26H,6,9,11-13H2,1H3
InChIKeyKNYHKXCXNDQQHW-UHFFFAOYSA-N
MW367.88 g/mol
LogP3.55
Rot. Bonds1

About 13-chloro-7-methyl-3-pyridin-4-yl-1,7-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-10(17),11(16),12,14-tetraen-3-ol

13-chloro-7-methyl-3-pyridin-4-yl-1,7-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-10(17),11(16),12,14-tetraen-3-ol (PubChem CID 53377845) has the molecular formula C21H22ClN3O and a molecular weight of 367.88 g/mol. Its IUPAC name is 13-chloro-7-methyl-3-pyridin-4-yl-1,7-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-10(17),11(16),12,14-tetraen-3-ol.

Molecular Properties

Compound Name13-chloro-7-methyl-3-pyridin-4-yl-1,7-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-10(17),11(16),12,14-tetraen-3-ol
PubChem CID53377845
Molecular FormulaC21H22ClN3O
Molecular Weight367.88 g/mol
Exact Mass367.15
IUPAC Name13-chloro-7-methyl-3-pyridin-4-yl-1,7-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-10(17),11(16),12,14-tetraen-3-ol
SMILESCN1CCc2c3n(c4ccc(Cl)cc24)CC(O)(c2ccncc2)CC3C1
InChIInChI=1S/C21H22ClN3O/c1-24-9-6-17-18-10-16(22)2-3-19(18)25-13-21(26,11-14(12-24)20(17)25)15-4-7-23-8-5-15/h2-5,7-8,10,14,26H,6,9,11-13H2,1H3
InChIKeyKNYHKXCXNDQQHW-UHFFFAOYSA-N
XLogP3.55
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.88
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 13-chloro-7-methyl-3-pyridin-4-yl-1,7-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-10(17),11(16),12,14-tetraen-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-chloro-7-methyl-3-pyridin-4-yl-1,7-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-10(17),11(16),12,14-tetraen-3-ol?
The IUPAC name of 13-chloro-7-methyl-3-pyridin-4-yl-1,7-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-10(17),11(16),12,14-tetraen-3-ol (CID 53377845) is 13-chloro-7-methyl-3-pyridin-4-yl-1,7-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-10(17),11(16),12,14-tetraen-3-ol.
What is the SMILES notation for 13-chloro-7-methyl-3-pyridin-4-yl-1,7-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-10(17),11(16),12,14-tetraen-3-ol?
The canonical SMILES for 13-chloro-7-methyl-3-pyridin-4-yl-1,7-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-10(17),11(16),12,14-tetraen-3-ol is CN1CCc2c3n(c4ccc(Cl)cc24)CC(O)(c2ccncc2)CC3C1.
What is the InChIKey of 13-chloro-7-methyl-3-pyridin-4-yl-1,7-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-10(17),11(16),12,14-tetraen-3-ol?
The InChIKey is KNYHKXCXNDQQHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O/c1-24-9-6-17-18-10-16(22)2-3-19(18)25-13-21(26,11-14(12-24)20(17)25)15-4-7-23-8-5-15/h2-5,7-8,10,14,26H,6,9,11-13H2,1H3.
What are the key properties of 13-chloro-7-methyl-3-pyridin-4-yl-1,7-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-10(17),11(16),12,14-tetraen-3-ol?
13-chloro-7-methyl-3-pyridin-4-yl-1,7-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-10(17),11(16),12,14-tetraen-3-ol has a molecular weight of 367.88 g/mol, XLogP of 3.55, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-chloro-7-methyl-3-pyridin-4-yl-1,7-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-10(17),11(16),12,14-tetraen-3-ol is sourced from PubChem (CID 53377845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).