2-[1-[5-(3,5-dimethyltriazol-4-yl)-13-methoxy-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-hexaen-11-yl]piperidin-4-yl]propan-2-ol

C35H43N7O3 — CID 122694946

IUPAC2-[1-[5-(3,5-dimethyltriazol-4-yl)-13-methoxy-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-hexaen-11-yl]piperidin-4-yl]propan-2-ol
SMILESCOc1nc(N2CCC(C(C)(C)O)CC2)cc2c1c1ncc(-c3c(C)nnn3C)cc1n2[C@H](c1ccccc1)C1CCOCC1
InChIInChI=1S/C35H43N7O3/c1-22-32(40(4)39-38-22)25-19-28-31(36-21-25)30-27(42(28)33(23-9-7-6-8-10-23)24-13-17-45-18-14-24)20-29(37-34(30)44-5)41-15-11-26(12-16-41)35(2,3)43/h6-10,19-21,24,26,33,43H,11-18H2,1-5H3/t33-/m1/s1
InChIKeyKAAIZGPUTTWLFN-MGBGTMOVSA-N
MW609.78 g/mol
LogP5.70
Rot. Bonds7

About 2-[1-[5-(3,5-dimethyltriazol-4-yl)-13-methoxy-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-hexaen-11-yl]piperidin-4-yl]propan-2-ol

2-[1-[5-(3,5-dimethyltriazol-4-yl)-13-methoxy-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-hexaen-11-yl]piperidin-4-yl]propan-2-ol (PubChem CID 122694946) has the molecular formula C35H43N7O3 and a molecular weight of 609.78 g/mol. Its IUPAC name is 2-[1-[5-(3,5-dimethyltriazol-4-yl)-13-methoxy-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-hexaen-11-yl]piperidin-4-yl]propan-2-ol.

Molecular Properties

Compound Name2-[1-[5-(3,5-dimethyltriazol-4-yl)-13-methoxy-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-hexaen-11-yl]piperidin-4-yl]propan-2-ol
PubChem CID122694946
Molecular FormulaC35H43N7O3
Molecular Weight609.78 g/mol
Exact Mass609.34
IUPAC Name2-[1-[5-(3,5-dimethyltriazol-4-yl)-13-methoxy-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-hexaen-11-yl]piperidin-4-yl]propan-2-ol
SMILESCOc1nc(N2CCC(C(C)(C)O)CC2)cc2c1c1ncc(-c3c(C)nnn3C)cc1n2[C@H](c1ccccc1)C1CCOCC1
InChIInChI=1S/C35H43N7O3/c1-22-32(40(4)39-38-22)25-19-28-31(36-21-25)30-27(42(28)33(23-9-7-6-8-10-23)24-13-17-45-18-14-24)20-29(37-34(30)44-5)41-15-11-26(12-16-41)35(2,3)43/h6-10,19-21,24,26,33,43H,11-18H2,1-5H3/t33-/m1/s1
InChIKeyKAAIZGPUTTWLFN-MGBGTMOVSA-N
XLogP5.70
TPSA103.35 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.78
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[1-[5-(3,5-dimethyltriazol-4-yl)-13-methoxy-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-hexaen-11-yl]piperidin-4-yl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-(3,5-dimethyltriazol-4-yl)-13-methoxy-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-hexaen-11-yl]piperidin-4-yl]propan-2-ol?
The IUPAC name of 2-[1-[5-(3,5-dimethyltriazol-4-yl)-13-methoxy-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-hexaen-11-yl]piperidin-4-yl]propan-2-ol (CID 122694946) is 2-[1-[5-(3,5-dimethyltriazol-4-yl)-13-methoxy-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-hexaen-11-yl]piperidin-4-yl]propan-2-ol.
What is the SMILES notation for 2-[1-[5-(3,5-dimethyltriazol-4-yl)-13-methoxy-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-hexaen-11-yl]piperidin-4-yl]propan-2-ol?
The canonical SMILES for 2-[1-[5-(3,5-dimethyltriazol-4-yl)-13-methoxy-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-hexaen-11-yl]piperidin-4-yl]propan-2-ol is COc1nc(N2CCC(C(C)(C)O)CC2)cc2c1c1ncc(-c3c(C)nnn3C)cc1n2[C@H](c1ccccc1)C1CCOCC1.
What is the InChIKey of 2-[1-[5-(3,5-dimethyltriazol-4-yl)-13-methoxy-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-hexaen-11-yl]piperidin-4-yl]propan-2-ol?
The InChIKey is KAAIZGPUTTWLFN-MGBGTMOVSA-N. The full InChI is InChI=1S/C35H43N7O3/c1-22-32(40(4)39-38-22)25-19-28-31(36-21-25)30-27(42(28)33(23-9-7-6-8-10-23)24-13-17-45-18-14-24)20-29(37-34(30)44-5)41-15-11-26(12-16-41)35(2,3)43/h6-10,19-21,24,26,33,43H,11-18H2,1-5H3/t33-/m1/s1.
What are the key properties of 2-[1-[5-(3,5-dimethyltriazol-4-yl)-13-methoxy-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-hexaen-11-yl]piperidin-4-yl]propan-2-ol?
2-[1-[5-(3,5-dimethyltriazol-4-yl)-13-methoxy-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-hexaen-11-yl]piperidin-4-yl]propan-2-ol has a molecular weight of 609.78 g/mol, XLogP of 5.70, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[5-(3,5-dimethyltriazol-4-yl)-13-methoxy-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-hexaen-11-yl]piperidin-4-yl]propan-2-ol is sourced from PubChem (CID 122694946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).