13-(cyclopropylmethoxy)-5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C30H32N6O2 — CID 122694850

IUPAC13-(cyclopropylmethoxy)-5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCc1nnn(C)c1-c1cnc2c3c(OCC4CC4)nccc3n(C(c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C30H32N6O2/c1-19-28(35(2)34-33-19)23-16-25-27(32-17-23)26-24(10-13-31-30(26)38-18-20-8-9-20)36(25)29(21-6-4-3-5-7-21)22-11-14-37-15-12-22/h3-7,10,13,16-17,20,22,29H,8-9,11-12,14-15,18H2,1-2H3
InChIKeyXYBMORYJGDUPJT-UHFFFAOYSA-N
MW508.63 g/mol
LogP5.49
Rot. Bonds7

About 13-(cyclopropylmethoxy)-5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

13-(cyclopropylmethoxy)-5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 122694850) has the molecular formula C30H32N6O2 and a molecular weight of 508.63 g/mol. Its IUPAC name is 13-(cyclopropylmethoxy)-5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

Compound Name13-(cyclopropylmethoxy)-5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID122694850
Molecular FormulaC30H32N6O2
Molecular Weight508.63 g/mol
Exact Mass508.26
IUPAC Name13-(cyclopropylmethoxy)-5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCc1nnn(C)c1-c1cnc2c3c(OCC4CC4)nccc3n(C(c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C30H32N6O2/c1-19-28(35(2)34-33-19)23-16-25-27(32-17-23)26-24(10-13-31-30(26)38-18-20-8-9-20)36(25)29(21-6-4-3-5-7-21)22-11-14-37-15-12-22/h3-7,10,13,16-17,20,22,29H,8-9,11-12,14-15,18H2,1-2H3
InChIKeyXYBMORYJGDUPJT-UHFFFAOYSA-N
XLogP5.49
TPSA79.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.63
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 13-(cyclopropylmethoxy)-5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-(cyclopropylmethoxy)-5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The IUPAC name of 13-(cyclopropylmethoxy)-5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 122694850) is 13-(cyclopropylmethoxy)-5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.
What is the SMILES notation for 13-(cyclopropylmethoxy)-5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The canonical SMILES for 13-(cyclopropylmethoxy)-5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is Cc1nnn(C)c1-c1cnc2c3c(OCC4CC4)nccc3n(C(c3ccccc3)C3CCOCC3)c2c1.
What is the InChIKey of 13-(cyclopropylmethoxy)-5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The InChIKey is XYBMORYJGDUPJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O2/c1-19-28(35(2)34-33-19)23-16-25-27(32-17-23)26-24(10-13-31-30(26)38-18-20-8-9-20)36(25)29(21-6-4-3-5-7-21)22-11-14-37-15-12-22/h3-7,10,13,16-17,20,22,29H,8-9,11-12,14-15,18H2,1-2H3.
What are the key properties of 13-(cyclopropylmethoxy)-5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
13-(cyclopropylmethoxy)-5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 508.63 g/mol, XLogP of 5.49, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(cyclopropylmethoxy)-5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 122694850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).