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

C15H15N5O — CID 143812435

IUPAC12-methoxy-5-methyl-3-propan-2-yl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-7-carbonitrile
SMILESCOc1ccc2nc(C#N)c3c(C)nc(C(C)C)n3c2n1
InChIInChI=1S/C15H15N5O/c1-8(2)14-17-9(3)13-11(7-16)18-10-5-6-12(21-4)19-15(10)20(13)14/h5-6,8H,1-4H3
InChIKeyIMMFUDBYMDGUKO-UHFFFAOYSA-N
MW281.32 g/mol
LogP2.59
Rot. Bonds2

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

12-methoxy-5-methyl-3-propan-2-yl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-7-carbonitrile (PubChem CID 143812435) has the molecular formula C15H15N5O and a molecular weight of 281.32 g/mol. Its IUPAC name is 12-methoxy-5-methyl-3-propan-2-yl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-7-carbonitrile.

Molecular Properties

Compound Name12-methoxy-5-methyl-3-propan-2-yl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-7-carbonitrile
PubChem CID143812435
Molecular FormulaC15H15N5O
Molecular Weight281.32 g/mol
Exact Mass281.13
IUPAC Name12-methoxy-5-methyl-3-propan-2-yl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-7-carbonitrile
SMILESCOc1ccc2nc(C#N)c3c(C)nc(C(C)C)n3c2n1
InChIInChI=1S/C15H15N5O/c1-8(2)14-17-9(3)13-11(7-16)18-10-5-6-12(21-4)19-15(10)20(13)14/h5-6,8H,1-4H3
InChIKeyIMMFUDBYMDGUKO-UHFFFAOYSA-N
XLogP2.59
TPSA76.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 12-methoxy-5-methyl-3-propan-2-yl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-7-carbonitrile with MolForge

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Related Compounds

3-ethyl-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-7-carbonitrile
CID 24805200
3-(2,5-dichlorophenyl)-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-7-carbonitrile
CID 42629826
3-bromo-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 56648403
3-ethyl-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 24802718
7-chloro-12-methoxy-3,5-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
CID 46831367
7-chloro-12-methoxy-5-methyl-3-(2-methylpropyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
CID 110173700
12-methoxy-3-propan-2-yl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-amine
CID 110173626
6-methoxy-3-propan-2-ylpyridine-2-carbonitrile
CID 167457221
12-methoxy-5,7-dimethyl-3-pyridin-4-yl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
CID 42629579
2-(1-chloroethyl)-5-methoxy-3-propan-2-ylimidazo[4,5-b]pyridine
CID 115322528
12-methoxy-5,7-dimethyl-3-(3-methylphenyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
CID 42630307
12-methoxy-5,7-dimethyl-3-(1,3,5-trimethylpyrazol-4-yl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
CID 56648679

Frequently Asked Questions

What is the IUPAC name of 12-methoxy-5-methyl-3-propan-2-yl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-7-carbonitrile?
The IUPAC name of 12-methoxy-5-methyl-3-propan-2-yl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-7-carbonitrile (CID 143812435) is 12-methoxy-5-methyl-3-propan-2-yl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-7-carbonitrile.
What is the SMILES notation for 12-methoxy-5-methyl-3-propan-2-yl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-7-carbonitrile?
The canonical SMILES for 12-methoxy-5-methyl-3-propan-2-yl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-7-carbonitrile is COc1ccc2nc(C#N)c3c(C)nc(C(C)C)n3c2n1.
What is the InChIKey of 12-methoxy-5-methyl-3-propan-2-yl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-7-carbonitrile?
The InChIKey is IMMFUDBYMDGUKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O/c1-8(2)14-17-9(3)13-11(7-16)18-10-5-6-12(21-4)19-15(10)20(13)14/h5-6,8H,1-4H3.
What are the key properties of 12-methoxy-5-methyl-3-propan-2-yl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-7-carbonitrile?
12-methoxy-5-methyl-3-propan-2-yl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-7-carbonitrile has a molecular weight of 281.32 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-methoxy-5-methyl-3-propan-2-yl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-7-carbonitrile is sourced from PubChem (CID 143812435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).