3-(3-chloro-4-pyridinyl)-12-methoxy-5,7-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene

C17H14ClN5O — CID 56648763

IUPAC3-(3-chloro-4-pyridinyl)-12-methoxy-5,7-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
SMILESCOc1ccc2nc(C)c3c(C)nc(-c4ccncc4Cl)n3c2n1
InChIInChI=1S/C17H14ClN5O/c1-9-15-10(2)21-16(11-6-7-19-8-12(11)18)23(15)17-13(20-9)4-5-14(22-17)24-3/h4-8H,1-3H3
InChIKeyCWJZCMLRNFECBA-UHFFFAOYSA-N
MW339.79 g/mol
LogP3.62
Rot. Bonds2

About 3-(3-chloro-4-pyridinyl)-12-methoxy-5,7-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene

3-(3-chloro-4-pyridinyl)-12-methoxy-5,7-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene (PubChem CID 56648763) has the molecular formula C17H14ClN5O and a molecular weight of 339.79 g/mol. Its IUPAC name is 3-(3-chloro-4-pyridinyl)-12-methoxy-5,7-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene.

Molecular Properties

Compound Name3-(3-chloro-4-pyridinyl)-12-methoxy-5,7-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
PubChem CID56648763
Molecular FormulaC17H14ClN5O
Molecular Weight339.79 g/mol
Exact Mass339.09
IUPAC Name3-(3-chloro-4-pyridinyl)-12-methoxy-5,7-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
SMILESCOc1ccc2nc(C)c3c(C)nc(-c4ccncc4Cl)n3c2n1
InChIInChI=1S/C17H14ClN5O/c1-9-15-10(2)21-16(11-6-7-19-8-12(11)18)23(15)17-13(20-9)4-5-14(22-17)24-3/h4-8H,1-3H3
InChIKeyCWJZCMLRNFECBA-UHFFFAOYSA-N
XLogP3.62
TPSA65.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.79
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-(3-chloro-4-pyridinyl)-12-methoxy-5,7-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-pyridinyl)-12-methoxy-5,7-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The IUPAC name of 3-(3-chloro-4-pyridinyl)-12-methoxy-5,7-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene (CID 56648763) is 3-(3-chloro-4-pyridinyl)-12-methoxy-5,7-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene.
What is the SMILES notation for 3-(3-chloro-4-pyridinyl)-12-methoxy-5,7-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The canonical SMILES for 3-(3-chloro-4-pyridinyl)-12-methoxy-5,7-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene is COc1ccc2nc(C)c3c(C)nc(-c4ccncc4Cl)n3c2n1.
What is the InChIKey of 3-(3-chloro-4-pyridinyl)-12-methoxy-5,7-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The InChIKey is CWJZCMLRNFECBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN5O/c1-9-15-10(2)21-16(11-6-7-19-8-12(11)18)23(15)17-13(20-9)4-5-14(22-17)24-3/h4-8H,1-3H3.
What are the key properties of 3-(3-chloro-4-pyridinyl)-12-methoxy-5,7-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
3-(3-chloro-4-pyridinyl)-12-methoxy-5,7-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene has a molecular weight of 339.79 g/mol, XLogP of 3.62, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-pyridinyl)-12-methoxy-5,7-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene is sourced from PubChem (CID 56648763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).