11-(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(13),2(7),3,5,9,11-hexaene

C30H32N6O2 — CID 122694909

IUPAC11-(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(13),2(7),3,5,9,11-hexaene
SMILESCc1nnn(C)c1-c1cnc2c3cnc(OCC4CC4)cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C30H32N6O2/c1-19-29(35(2)34-33-19)23-14-26-28(32-16-23)24-17-31-27(38-18-20-8-9-20)15-25(24)36(26)30(21-6-4-3-5-7-21)22-10-12-37-13-11-22/h3-7,14-17,20,22,30H,8-13,18H2,1-2H3/t30-/m1/s1
InChIKeyBTZARKLSNAVQNT-SSEXGKCCSA-N
MW508.63 g/mol
LogP5.49
Rot. Bonds7

About 11-(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(13),2(7),3,5,9,11-hexaene

11-(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(13),2(7),3,5,9,11-hexaene (PubChem CID 122694909) has the molecular formula C30H32N6O2 and a molecular weight of 508.63 g/mol. Its IUPAC name is 11-(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(13),2(7),3,5,9,11-hexaene.

Molecular Properties

Compound Name11-(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(13),2(7),3,5,9,11-hexaene
PubChem CID122694909
Molecular FormulaC30H32N6O2
Molecular Weight508.63 g/mol
Exact Mass508.26
IUPAC Name11-(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(13),2(7),3,5,9,11-hexaene
SMILESCc1nnn(C)c1-c1cnc2c3cnc(OCC4CC4)cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C30H32N6O2/c1-19-29(35(2)34-33-19)23-14-26-28(32-16-23)24-17-31-27(38-18-20-8-9-20)15-25(24)36(26)30(21-6-4-3-5-7-21)22-10-12-37-13-11-22/h3-7,14-17,20,22,30H,8-13,18H2,1-2H3/t30-/m1/s1
InChIKeyBTZARKLSNAVQNT-SSEXGKCCSA-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 11-(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(13),2(7),3,5,9,11-hexaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 11-(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(13),2(7),3,5,9,11-hexaene?
The IUPAC name of 11-(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(13),2(7),3,5,9,11-hexaene (CID 122694909) is 11-(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(13),2(7),3,5,9,11-hexaene.
What is the SMILES notation for 11-(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(13),2(7),3,5,9,11-hexaene?
The canonical SMILES for 11-(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(13),2(7),3,5,9,11-hexaene is Cc1nnn(C)c1-c1cnc2c3cnc(OCC4CC4)cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1.
What is the InChIKey of 11-(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(13),2(7),3,5,9,11-hexaene?
The InChIKey is BTZARKLSNAVQNT-SSEXGKCCSA-N. The full InChI is InChI=1S/C30H32N6O2/c1-19-29(35(2)34-33-19)23-14-26-28(32-16-23)24-17-31-27(38-18-20-8-9-20)15-25(24)36(26)30(21-6-4-3-5-7-21)22-10-12-37-13-11-22/h3-7,14-17,20,22,30H,8-13,18H2,1-2H3/t30-/m1/s1.
What are the key properties of 11-(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(13),2(7),3,5,9,11-hexaene?
11-(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(13),2(7),3,5,9,11-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 11-(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(13),2(7),3,5,9,11-hexaene is sourced from PubChem (CID 122694909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).