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

C17H15N5O — CID 42629350

IUPAC12-methoxy-5,7-dimethyl-3-pyridin-3-yl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
SMILESCOc1ccc2nc(C)c3c(C)nc(-c4cccnc4)n3c2n1
InChIInChI=1S/C17H15N5O/c1-10-15-11(2)20-16(12-5-4-8-18-9-12)22(15)17-13(19-10)6-7-14(21-17)23-3/h4-9H,1-3H3
InChIKeyDNMZGQJGUUMZHN-UHFFFAOYSA-N
MW305.34 g/mol
LogP2.96
Rot. Bonds2

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

12-methoxy-5,7-dimethyl-3-pyridin-3-yl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene (PubChem CID 42629350) has the molecular formula C17H15N5O and a molecular weight of 305.34 g/mol. Its IUPAC name is 12-methoxy-5,7-dimethyl-3-pyridin-3-yl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene.

Molecular Properties

Compound Name12-methoxy-5,7-dimethyl-3-pyridin-3-yl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
PubChem CID42629350
Molecular FormulaC17H15N5O
Molecular Weight305.34 g/mol
Exact Mass305.13
IUPAC Name12-methoxy-5,7-dimethyl-3-pyridin-3-yl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
SMILESCOc1ccc2nc(C)c3c(C)nc(-c4cccnc4)n3c2n1
InChIInChI=1S/C17H15N5O/c1-10-15-11(2)20-16(12-5-4-8-18-9-12)22(15)17-13(19-10)6-7-14(21-17)23-3/h4-9H,1-3H3
InChIKeyDNMZGQJGUUMZHN-UHFFFAOYSA-N
XLogP2.96
TPSA65.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 12-methoxy-5,7-dimethyl-3-pyridin-3-yl-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 12-methoxy-5,7-dimethyl-3-pyridin-3-yl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The IUPAC name of 12-methoxy-5,7-dimethyl-3-pyridin-3-yl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene (CID 42629350) is 12-methoxy-5,7-dimethyl-3-pyridin-3-yl-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 12-methoxy-5,7-dimethyl-3-pyridin-3-yl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The canonical SMILES for 12-methoxy-5,7-dimethyl-3-pyridin-3-yl-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(-c4cccnc4)n3c2n1.
What is the InChIKey of 12-methoxy-5,7-dimethyl-3-pyridin-3-yl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The InChIKey is DNMZGQJGUUMZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O/c1-10-15-11(2)20-16(12-5-4-8-18-9-12)22(15)17-13(19-10)6-7-14(21-17)23-3/h4-9H,1-3H3.
What are the key properties of 12-methoxy-5,7-dimethyl-3-pyridin-3-yl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
12-methoxy-5,7-dimethyl-3-pyridin-3-yl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene has a molecular weight of 305.34 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-methoxy-5,7-dimethyl-3-pyridin-3-yl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene is sourced from PubChem (CID 42629350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).