5-(3,5-dimethyltriazol-4-yl)-12-methyl-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12,13-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,10,13,15-heptaene

C29H29N7O — CID 137448679

IUPAC5-(3,5-dimethyltriazol-4-yl)-12-methyl-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12,13-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,10,13,15-heptaene
SMILESCc1nnn(C)c1-c1cnc2c3cc4cnn(C)c4cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C29H29N7O/c1-18-28(35(3)33-32-18)22-14-26-27(30-16-22)23-13-21-17-31-34(2)24(21)15-25(23)36(26)29(19-7-5-4-6-8-19)20-9-11-37-12-10-20/h4-8,13-17,20,29H,9-12H2,1-3H3/t29-/m1/s1
InChIKeyYMSCCGUMGIFOSI-GDLZYMKVSA-N
MW491.60 g/mol
LogP5.20
Rot. Bonds4

About 5-(3,5-dimethyltriazol-4-yl)-12-methyl-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12,13-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,10,13,15-heptaene

5-(3,5-dimethyltriazol-4-yl)-12-methyl-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12,13-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,10,13,15-heptaene (PubChem CID 137448679) has the molecular formula C29H29N7O and a molecular weight of 491.60 g/mol. Its IUPAC name is 5-(3,5-dimethyltriazol-4-yl)-12-methyl-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12,13-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,10,13,15-heptaene.

Molecular Properties

Compound Name5-(3,5-dimethyltriazol-4-yl)-12-methyl-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12,13-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,10,13,15-heptaene
PubChem CID137448679
Molecular FormulaC29H29N7O
Molecular Weight491.60 g/mol
Exact Mass491.24
IUPAC Name5-(3,5-dimethyltriazol-4-yl)-12-methyl-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12,13-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,10,13,15-heptaene
SMILESCc1nnn(C)c1-c1cnc2c3cc4cnn(C)c4cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C29H29N7O/c1-18-28(35(3)33-32-18)22-14-26-27(30-16-22)23-13-21-17-31-34(2)24(21)15-25(23)36(26)29(19-7-5-4-6-8-19)20-9-11-37-12-10-20/h4-8,13-17,20,29H,9-12H2,1-3H3/t29-/m1/s1
InChIKeyYMSCCGUMGIFOSI-GDLZYMKVSA-N
XLogP5.20
TPSA75.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.60
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 5-(3,5-dimethyltriazol-4-yl)-12-methyl-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12,13-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,10,13,15-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dimethyltriazol-4-yl)-12-methyl-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12,13-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,10,13,15-heptaene?
The IUPAC name of 5-(3,5-dimethyltriazol-4-yl)-12-methyl-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12,13-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,10,13,15-heptaene (CID 137448679) is 5-(3,5-dimethyltriazol-4-yl)-12-methyl-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12,13-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,10,13,15-heptaene.
What is the SMILES notation for 5-(3,5-dimethyltriazol-4-yl)-12-methyl-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12,13-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,10,13,15-heptaene?
The canonical SMILES for 5-(3,5-dimethyltriazol-4-yl)-12-methyl-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12,13-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,10,13,15-heptaene is Cc1nnn(C)c1-c1cnc2c3cc4cnn(C)c4cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1.
What is the InChIKey of 5-(3,5-dimethyltriazol-4-yl)-12-methyl-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12,13-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,10,13,15-heptaene?
The InChIKey is YMSCCGUMGIFOSI-GDLZYMKVSA-N. The full InChI is InChI=1S/C29H29N7O/c1-18-28(35(3)33-32-18)22-14-26-27(30-16-22)23-13-21-17-31-34(2)24(21)15-25(23)36(26)29(19-7-5-4-6-8-19)20-9-11-37-12-10-20/h4-8,13-17,20,29H,9-12H2,1-3H3/t29-/m1/s1.
What are the key properties of 5-(3,5-dimethyltriazol-4-yl)-12-methyl-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12,13-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,10,13,15-heptaene?
5-(3,5-dimethyltriazol-4-yl)-12-methyl-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12,13-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,10,13,15-heptaene has a molecular weight of 491.60 g/mol, XLogP of 5.20, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dimethyltriazol-4-yl)-12-methyl-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12,13-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,10,13,15-heptaene is sourced from PubChem (CID 137448679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).