13-(3,5-dimethyltriazol-4-yl)-5-methyl-10-[(S)-oxan-4-yl(phenyl)methyl]-4,5,10,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16),12,14-heptaene

C29H29N7O — CID 137448670

IUPAC13-(3,5-dimethyltriazol-4-yl)-5-methyl-10-[(S)-oxan-4-yl(phenyl)methyl]-4,5,10,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16),12,14-heptaene
SMILESCc1nnn(C)c1-c1cnc2c3c4cnn(C)c4ccc3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C29H29N7O/c1-18-28(35(3)33-32-18)21-15-25-27(30-16-21)26-22-17-31-34(2)23(22)9-10-24(26)36(25)29(19-7-5-4-6-8-19)20-11-13-37-14-12-20/h4-10,15-17,20,29H,11-14H2,1-3H3/t29-/m1/s1
InChIKeyBBKUPPVLTRGWDN-GDLZYMKVSA-N
MW491.60 g/mol
LogP5.20
Rot. Bonds4

About 13-(3,5-dimethyltriazol-4-yl)-5-methyl-10-[(S)-oxan-4-yl(phenyl)methyl]-4,5,10,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16),12,14-heptaene

13-(3,5-dimethyltriazol-4-yl)-5-methyl-10-[(S)-oxan-4-yl(phenyl)methyl]-4,5,10,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16),12,14-heptaene (PubChem CID 137448670) has the molecular formula C29H29N7O and a molecular weight of 491.60 g/mol. Its IUPAC name is 13-(3,5-dimethyltriazol-4-yl)-5-methyl-10-[(S)-oxan-4-yl(phenyl)methyl]-4,5,10,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16),12,14-heptaene.

Molecular Properties

Compound Name13-(3,5-dimethyltriazol-4-yl)-5-methyl-10-[(S)-oxan-4-yl(phenyl)methyl]-4,5,10,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16),12,14-heptaene
PubChem CID137448670
Molecular FormulaC29H29N7O
Molecular Weight491.60 g/mol
Exact Mass491.24
IUPAC Name13-(3,5-dimethyltriazol-4-yl)-5-methyl-10-[(S)-oxan-4-yl(phenyl)methyl]-4,5,10,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16),12,14-heptaene
SMILESCc1nnn(C)c1-c1cnc2c3c4cnn(C)c4ccc3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C29H29N7O/c1-18-28(35(3)33-32-18)21-15-25-27(30-16-21)26-22-17-31-34(2)23(22)9-10-24(26)36(25)29(19-7-5-4-6-8-19)20-11-13-37-14-12-20/h4-10,15-17,20,29H,11-14H2,1-3H3/t29-/m1/s1
InChIKeyBBKUPPVLTRGWDN-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 13-(3,5-dimethyltriazol-4-yl)-5-methyl-10-[(S)-oxan-4-yl(phenyl)methyl]-4,5,10,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16),12,14-heptaene with MolForge

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Related Compounds

Bms-986158
CID 118196485
2-{(3M)-3-(1,4-dimethyl-1H-1,2,3-triazol-5-yl)-8-fluoro-5-[(S)-(oxan-4-yl)(phenyl)methyl]-5H-pyrido[3,2-b]indol-7-yl}propan-2-ol
CID 121422524
2-[6-fluoro-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol
CID 91810827
US10683290, Example 16
CID 122688445
Bet-IN-12
CID 153697670
2-[3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol
CID 153697687
CID 137448679
CID 137448679
US10112941, Example 278
CID 118196369
2-[3-(3,5-Dimethyltriazol-4-yl)-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol
CID 118196502
US10112941, Example 341
CID 137529642
US9725449, Example 29
CID 122686590
US10174024, Example 72
CID 122689884

Frequently Asked Questions

What is the IUPAC name of 13-(3,5-dimethyltriazol-4-yl)-5-methyl-10-[(S)-oxan-4-yl(phenyl)methyl]-4,5,10,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16),12,14-heptaene?
The IUPAC name of 13-(3,5-dimethyltriazol-4-yl)-5-methyl-10-[(S)-oxan-4-yl(phenyl)methyl]-4,5,10,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16),12,14-heptaene (CID 137448670) is 13-(3,5-dimethyltriazol-4-yl)-5-methyl-10-[(S)-oxan-4-yl(phenyl)methyl]-4,5,10,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16),12,14-heptaene.
What is the SMILES notation for 13-(3,5-dimethyltriazol-4-yl)-5-methyl-10-[(S)-oxan-4-yl(phenyl)methyl]-4,5,10,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16),12,14-heptaene?
The canonical SMILES for 13-(3,5-dimethyltriazol-4-yl)-5-methyl-10-[(S)-oxan-4-yl(phenyl)methyl]-4,5,10,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16),12,14-heptaene is Cc1nnn(C)c1-c1cnc2c3c4cnn(C)c4ccc3n([C@H](c3ccccc3)C3CCOCC3)c2c1.
What is the InChIKey of 13-(3,5-dimethyltriazol-4-yl)-5-methyl-10-[(S)-oxan-4-yl(phenyl)methyl]-4,5,10,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16),12,14-heptaene?
The InChIKey is BBKUPPVLTRGWDN-GDLZYMKVSA-N. The full InChI is InChI=1S/C29H29N7O/c1-18-28(35(3)33-32-18)21-15-25-27(30-16-21)26-22-17-31-34(2)23(22)9-10-24(26)36(25)29(19-7-5-4-6-8-19)20-11-13-37-14-12-20/h4-10,15-17,20,29H,11-14H2,1-3H3/t29-/m1/s1.
What are the key properties of 13-(3,5-dimethyltriazol-4-yl)-5-methyl-10-[(S)-oxan-4-yl(phenyl)methyl]-4,5,10,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16),12,14-heptaene?
13-(3,5-dimethyltriazol-4-yl)-5-methyl-10-[(S)-oxan-4-yl(phenyl)methyl]-4,5,10,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16),12,14-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 13-(3,5-dimethyltriazol-4-yl)-5-methyl-10-[(S)-oxan-4-yl(phenyl)methyl]-4,5,10,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16),12,14-heptaene is sourced from PubChem (CID 137448670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).