2-[3-(1,4-dimethylpyrazol-5-yl)-5-[2-methoxy-1-(oxan-4-yl)ethyl]pyrido[3,2-b]indol-7-yl]propan-2-ol

C54H68N8O6 — CID 159930423

IUPAC2-[3-(1,4-dimethylpyrazol-5-yl)-5-[2-methoxy-1-(oxan-4-yl)ethyl]pyrido[3,2-b]indol-7-yl]propan-2-ol
SMILESCOCC(C1CCOCC1)n1c2cc(C(C)(C)O)ccc2c2ncc(-c3c(C)cnn3C)cc21.COCC(C1CCOCC1)n1c2cc(C(C)(C)O)ccc2c2ncc(-c3c(C)cnn3C)cc21
InChIInChI=1S/2C27H34N4O3/c2*1-17-14-29-30(4)26(17)19-12-23-25(28-15-19)21-7-6-20(27(2,3)32)13-22(21)31(23)24(16-33-5)18-8-10-34-11-9-18/h2*6-7,12-15,18,24,32H,8-11,16H2,1-5H3
InChIKeyNZOJFASOOCDKGC-UHFFFAOYSA-N
MW925.19 g/mol
LogP9.48
Rot. Bonds12

About 2-[3-(1,4-dimethylpyrazol-5-yl)-5-[2-methoxy-1-(oxan-4-yl)ethyl]pyrido[3,2-b]indol-7-yl]propan-2-ol

2-[3-(1,4-dimethylpyrazol-5-yl)-5-[2-methoxy-1-(oxan-4-yl)ethyl]pyrido[3,2-b]indol-7-yl]propan-2-ol (PubChem CID 159930423) has the molecular formula C54H68N8O6 and a molecular weight of 925.19 g/mol. Its IUPAC name is 2-[3-(1,4-dimethylpyrazol-5-yl)-5-[2-methoxy-1-(oxan-4-yl)ethyl]pyrido[3,2-b]indol-7-yl]propan-2-ol.

Molecular Properties

Compound Name2-[3-(1,4-dimethylpyrazol-5-yl)-5-[2-methoxy-1-(oxan-4-yl)ethyl]pyrido[3,2-b]indol-7-yl]propan-2-ol
PubChem CID159930423
Molecular FormulaC54H68N8O6
Molecular Weight925.19 g/mol
Exact Mass924.53
IUPAC Name2-[3-(1,4-dimethylpyrazol-5-yl)-5-[2-methoxy-1-(oxan-4-yl)ethyl]pyrido[3,2-b]indol-7-yl]propan-2-ol
SMILESCOCC(C1CCOCC1)n1c2cc(C(C)(C)O)ccc2c2ncc(-c3c(C)cnn3C)cc21.COCC(C1CCOCC1)n1c2cc(C(C)(C)O)ccc2c2ncc(-c3c(C)cnn3C)cc21
InChIInChI=1S/2C27H34N4O3/c2*1-17-14-29-30(4)26(17)19-12-23-25(28-15-19)21-7-6-20(27(2,3)32)13-22(21)31(23)24(16-33-5)18-8-10-34-11-9-18/h2*6-7,12-15,18,24,32H,8-11,16H2,1-5H3
InChIKeyNZOJFASOOCDKGC-UHFFFAOYSA-N
XLogP9.48
TPSA148.66 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500925.19
LogP ≤ 59.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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Related Compounds

2-[3-(1,4-dimethylpyrazol-5-yl)-5-[(2-fluoro-4-methoxyphenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol
CID 122659447
2-[5-[(2,5-difluorophenyl)-(oxan-4-yl)methyl]-3-(1,4-dimethylpyrazol-5-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol
CID 122659453
2-[3-(1,4-dimethylpyrazol-5-yl)-5-(4,4,4-trifluoro-1-pyridin-2-ylbutyl)pyrido[3,2-b]indol-7-yl]propan-2-ol
CID 122659474
2-[5-[(R)-deuterio-(2-fluorophenyl)-(oxan-4-yl)methyl]-3-(3,5-dimethylimidazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol
CID 122675752
2-[3-(3,5-dimethyltriazol-4-yl)-5-[(3-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol
CID 162046393
2-[3-(3,5-dimethyltriazol-4-yl)-5-[(3-methyl-1,2,4-oxadiazol-5-yl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol
CID 118201223
2-[3-(3,5-dimethyltriazol-4-yl)-5-[1-(4-fluorophenyl)-2-(oxan-4-yl)ethyl]pyrido[3,2-b]indol-7-yl]propan-2-ol
CID 155183014
2-[3-[3-methyl-5-(methylamino)triazol-4-yl]-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol
CID 118201241
2-[3-(5-ethoxy-3-methyltriazol-4-yl)-5-(oxan-4-ylmethyl)pyrido[3,2-b]indol-7-yl]propan-2-ol
CID 153178407
2-[5-[(3,4-difluorophenyl)-(oxan-4-yl)methyl]-3-(2,4-dimethylfuran-3-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol
CID 158541235
2-[5-[(2,3-difluorophenyl)-(oxan-4-yl)methyl]-3-(2,4-dimethylfuran-3-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol
CID 157356189
tert-butyl-[5-[7-(2-hydroxypropan-2-yl)-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-3-yl]-1-methyltriazol-4-yl]carbamic acid
CID 121412183

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,4-dimethylpyrazol-5-yl)-5-[2-methoxy-1-(oxan-4-yl)ethyl]pyrido[3,2-b]indol-7-yl]propan-2-ol?
The IUPAC name of 2-[3-(1,4-dimethylpyrazol-5-yl)-5-[2-methoxy-1-(oxan-4-yl)ethyl]pyrido[3,2-b]indol-7-yl]propan-2-ol (CID 159930423) is 2-[3-(1,4-dimethylpyrazol-5-yl)-5-[2-methoxy-1-(oxan-4-yl)ethyl]pyrido[3,2-b]indol-7-yl]propan-2-ol.
What is the SMILES notation for 2-[3-(1,4-dimethylpyrazol-5-yl)-5-[2-methoxy-1-(oxan-4-yl)ethyl]pyrido[3,2-b]indol-7-yl]propan-2-ol?
The canonical SMILES for 2-[3-(1,4-dimethylpyrazol-5-yl)-5-[2-methoxy-1-(oxan-4-yl)ethyl]pyrido[3,2-b]indol-7-yl]propan-2-ol is COCC(C1CCOCC1)n1c2cc(C(C)(C)O)ccc2c2ncc(-c3c(C)cnn3C)cc21.COCC(C1CCOCC1)n1c2cc(C(C)(C)O)ccc2c2ncc(-c3c(C)cnn3C)cc21.
What is the InChIKey of 2-[3-(1,4-dimethylpyrazol-5-yl)-5-[2-methoxy-1-(oxan-4-yl)ethyl]pyrido[3,2-b]indol-7-yl]propan-2-ol?
The InChIKey is NZOJFASOOCDKGC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H34N4O3/c2*1-17-14-29-30(4)26(17)19-12-23-25(28-15-19)21-7-6-20(27(2,3)32)13-22(21)31(23)24(16-33-5)18-8-10-34-11-9-18/h2*6-7,12-15,18,24,32H,8-11,16H2,1-5H3.
What are the key properties of 2-[3-(1,4-dimethylpyrazol-5-yl)-5-[2-methoxy-1-(oxan-4-yl)ethyl]pyrido[3,2-b]indol-7-yl]propan-2-ol?
2-[3-(1,4-dimethylpyrazol-5-yl)-5-[2-methoxy-1-(oxan-4-yl)ethyl]pyrido[3,2-b]indol-7-yl]propan-2-ol has a molecular weight of 925.19 g/mol, XLogP of 9.48, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,4-dimethylpyrazol-5-yl)-5-[2-methoxy-1-(oxan-4-yl)ethyl]pyrido[3,2-b]indol-7-yl]propan-2-ol is sourced from PubChem (CID 159930423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).