1-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-N,N-dimethylmethanamine

C30H34N6O — CID 118196407

IUPAC1-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-N,N-dimethylmethanamine
SMILESCc1nnn(C)c1-c1cnc2c3ccc(CN(C)C)cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C30H34N6O/c1-20-29(35(4)33-32-20)24-17-27-28(31-18-24)25-11-10-21(19-34(2)3)16-26(25)36(27)30(22-8-6-5-7-9-22)23-12-14-37-15-13-23/h5-11,16-18,23,30H,12-15,19H2,1-4H3/t30-/m1/s1
InChIKeyOPXLVYKQRNNHAV-SSEXGKCCSA-N
MW494.64 g/mol
LogP5.37
Rot. Bonds6

About 1-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-N,N-dimethylmethanamine

1-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-N,N-dimethylmethanamine (PubChem CID 118196407) has the molecular formula C30H34N6O and a molecular weight of 494.64 g/mol. Its IUPAC name is 1-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-N,N-dimethylmethanamine
PubChem CID118196407
Molecular FormulaC30H34N6O
Molecular Weight494.64 g/mol
Exact Mass494.28
IUPAC Name1-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-N,N-dimethylmethanamine
SMILESCc1nnn(C)c1-c1cnc2c3ccc(CN(C)C)cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C30H34N6O/c1-20-29(35(4)33-32-20)24-17-27-28(31-18-24)25-11-10-21(19-34(2)3)16-26(25)36(27)30(22-8-6-5-7-9-22)23-12-14-37-15-13-23/h5-11,16-18,23,30H,12-15,19H2,1-4H3/t30-/m1/s1
InChIKeyOPXLVYKQRNNHAV-SSEXGKCCSA-N
XLogP5.37
TPSA61.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.64
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-N,N-dimethylmethanamine (CID 118196407) is 1-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-N,N-dimethylmethanamine is Cc1nnn(C)c1-c1cnc2c3ccc(CN(C)C)cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1.
What is the InChIKey of 1-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-N,N-dimethylmethanamine?
The InChIKey is OPXLVYKQRNNHAV-SSEXGKCCSA-N. The full InChI is InChI=1S/C30H34N6O/c1-20-29(35(4)33-32-20)24-17-27-28(31-18-24)25-11-10-21(19-34(2)3)16-26(25)36(27)30(22-8-6-5-7-9-22)23-12-14-37-15-13-23/h5-11,16-18,23,30H,12-15,19H2,1-4H3/t30-/m1/s1.
What are the key properties of 1-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-N,N-dimethylmethanamine?
1-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-N,N-dimethylmethanamine has a molecular weight of 494.64 g/mol, XLogP of 5.37, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 118196407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).