1-[4-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-8-yl]piperazin-1-yl]ethanone

C33H37N7O2 — CID 122695936

IUPAC1-[4-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-8-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc3c(c2)c2ncc(-c4c(C)nnn4C)cc2n3C(c2ccccc2)C2CCOCC2)CC1
InChIInChI=1S/C33H37N7O2/c1-22-32(37(3)36-35-22)26-19-30-31(34-21-26)28-20-27(39-15-13-38(14-16-39)23(2)41)9-10-29(28)40(30)33(24-7-5-4-6-8-24)25-11-17-42-18-12-25/h4-10,19-21,25,33H,11-18H2,1-3H3
InChIKeyFDJVSTSSOHVHBC-UHFFFAOYSA-N
MW563.71 g/mol
LogP4.98
Rot. Bonds5

About 1-[4-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-8-yl]piperazin-1-yl]ethanone

1-[4-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-8-yl]piperazin-1-yl]ethanone (PubChem CID 122695936) has the molecular formula C33H37N7O2 and a molecular weight of 563.71 g/mol. Its IUPAC name is 1-[4-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-8-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-8-yl]piperazin-1-yl]ethanone
PubChem CID122695936
Molecular FormulaC33H37N7O2
Molecular Weight563.71 g/mol
Exact Mass563.30
IUPAC Name1-[4-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-8-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc3c(c2)c2ncc(-c4c(C)nnn4C)cc2n3C(c2ccccc2)C2CCOCC2)CC1
InChIInChI=1S/C33H37N7O2/c1-22-32(37(3)36-35-22)26-19-30-31(34-21-26)28-20-27(39-15-13-38(14-16-39)23(2)41)9-10-29(28)40(30)33(24-7-5-4-6-8-24)25-11-17-42-18-12-25/h4-10,19-21,25,33H,11-18H2,1-3H3
InChIKeyFDJVSTSSOHVHBC-UHFFFAOYSA-N
XLogP4.98
TPSA81.31 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.71
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-8-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-8-yl]piperazin-1-yl]ethanone (CID 122695936) is 1-[4-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-8-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-8-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-8-yl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2ccc3c(c2)c2ncc(-c4c(C)nnn4C)cc2n3C(c2ccccc2)C2CCOCC2)CC1.
What is the InChIKey of 1-[4-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-8-yl]piperazin-1-yl]ethanone?
The InChIKey is FDJVSTSSOHVHBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N7O2/c1-22-32(37(3)36-35-22)26-19-30-31(34-21-26)28-20-27(39-15-13-38(14-16-39)23(2)41)9-10-29(28)40(30)33(24-7-5-4-6-8-24)25-11-17-42-18-12-25/h4-10,19-21,25,33H,11-18H2,1-3H3.
What are the key properties of 1-[4-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-8-yl]piperazin-1-yl]ethanone?
1-[4-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-8-yl]piperazin-1-yl]ethanone has a molecular weight of 563.71 g/mol, XLogP of 4.98, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-8-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 122695936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).