N-[(2,4-dimethoxyphenyl)methyl]-5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine

C35H37N7O3 — CID 122686341

IUPACN-[(2,4-dimethoxyphenyl)methyl]-5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine
SMILESCOc1ccc(CNc2ccc3c4ncc(-c5c(C)nnn5C)cc4n([C@H](c4ccccc4)C4CCOCC4)c3n2)c(OC)c1
InChIInChI=1S/C35H37N7O3/c1-22-33(41(2)40-39-22)26-18-29-32(37-21-26)28-12-13-31(36-20-25-10-11-27(43-3)19-30(25)44-4)38-35(28)42(29)34(23-8-6-5-7-9-23)24-14-16-45-17-15-24/h5-13,18-19,21,24,34H,14-17,20H2,1-4H3,(H,36,38)/t34-/m1/s1
InChIKeyAJRKIUKDOFSUAN-UUWRZZSWSA-N
MW603.73 g/mol
LogP6.33
Rot. Bonds9

About N-[(2,4-dimethoxyphenyl)methyl]-5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine

N-[(2,4-dimethoxyphenyl)methyl]-5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine (PubChem CID 122686341) has the molecular formula C35H37N7O3 and a molecular weight of 603.73 g/mol. Its IUPAC name is N-[(2,4-dimethoxyphenyl)methyl]-5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine.

Molecular Properties

Compound NameN-[(2,4-dimethoxyphenyl)methyl]-5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine
PubChem CID122686341
Molecular FormulaC35H37N7O3
Molecular Weight603.73 g/mol
Exact Mass603.30
IUPAC NameN-[(2,4-dimethoxyphenyl)methyl]-5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine
SMILESCOc1ccc(CNc2ccc3c4ncc(-c5c(C)nnn5C)cc4n([C@H](c4ccccc4)C4CCOCC4)c3n2)c(OC)c1
InChIInChI=1S/C35H37N7O3/c1-22-33(41(2)40-39-22)26-18-29-32(37-21-26)28-12-13-31(36-20-25-10-11-27(43-3)19-30(25)44-4)38-35(28)42(29)34(23-8-6-5-7-9-23)24-14-16-45-17-15-24/h5-13,18-19,21,24,34H,14-17,20H2,1-4H3,(H,36,38)/t34-/m1/s1
InChIKeyAJRKIUKDOFSUAN-UUWRZZSWSA-N
XLogP6.33
TPSA101.14 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.73
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze N-[(2,4-dimethoxyphenyl)methyl]-5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine?
The IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine (CID 122686341) is N-[(2,4-dimethoxyphenyl)methyl]-5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine.
What is the SMILES notation for N-[(2,4-dimethoxyphenyl)methyl]-5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine?
The canonical SMILES for N-[(2,4-dimethoxyphenyl)methyl]-5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine is COc1ccc(CNc2ccc3c4ncc(-c5c(C)nnn5C)cc4n([C@H](c4ccccc4)C4CCOCC4)c3n2)c(OC)c1.
What is the InChIKey of N-[(2,4-dimethoxyphenyl)methyl]-5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine?
The InChIKey is AJRKIUKDOFSUAN-UUWRZZSWSA-N. The full InChI is InChI=1S/C35H37N7O3/c1-22-33(41(2)40-39-22)26-18-29-32(37-21-26)28-12-13-31(36-20-25-10-11-27(43-3)19-30(25)44-4)38-35(28)42(29)34(23-8-6-5-7-9-23)24-14-16-45-17-15-24/h5-13,18-19,21,24,34H,14-17,20H2,1-4H3,(H,36,38)/t34-/m1/s1.
What are the key properties of N-[(2,4-dimethoxyphenyl)methyl]-5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine?
N-[(2,4-dimethoxyphenyl)methyl]-5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine has a molecular weight of 603.73 g/mol, XLogP of 6.33, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dimethoxyphenyl)methyl]-5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine is sourced from PubChem (CID 122686341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).