(12S)-12-methyl-19-(oxan-2-yl)-8,11,14-trioxa-5,19,20-triazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaene-4-carbonitrile

C24H28N4O4 — CID 165127836

IUPAC(12S)-12-methyl-19-(oxan-2-yl)-8,11,14-trioxa-5,19,20-triazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaene-4-carbonitrile
SMILESC[C@H]1COc2ccc3c(c2)c(nn3C2CCCCO2)-c2cc(C#N)n(c2)CCOCCO1
InChIInChI=1S/C24H28N4O4/c1-17-16-32-20-5-6-22-21(13-20)24(26-28(22)23-4-2-3-8-31-23)18-12-19(14-25)27(15-18)7-9-29-10-11-30-17/h5-6,12-13,15,17,23H,2-4,7-11,16H2,1H3/t17-,23?/m0/s1
InChIKeyQYVDUSJIWGUFTF-NVHKAFQKSA-N
MW436.51 g/mol
LogP3.89
Rot. Bonds1

About (12S)-12-methyl-19-(oxan-2-yl)-8,11,14-trioxa-5,19,20-triazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaene-4-carbonitrile

(12S)-12-methyl-19-(oxan-2-yl)-8,11,14-trioxa-5,19,20-triazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaene-4-carbonitrile (PubChem CID 165127836) has the molecular formula C24H28N4O4 and a molecular weight of 436.51 g/mol. Its IUPAC name is (12S)-12-methyl-19-(oxan-2-yl)-8,11,14-trioxa-5,19,20-triazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaene-4-carbonitrile.

Molecular Properties

Compound Name(12S)-12-methyl-19-(oxan-2-yl)-8,11,14-trioxa-5,19,20-triazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaene-4-carbonitrile
PubChem CID165127836
Molecular FormulaC24H28N4O4
Molecular Weight436.51 g/mol
Exact Mass436.21
IUPAC Name(12S)-12-methyl-19-(oxan-2-yl)-8,11,14-trioxa-5,19,20-triazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaene-4-carbonitrile
SMILESC[C@H]1COc2ccc3c(c2)c(nn3C2CCCCO2)-c2cc(C#N)n(c2)CCOCCO1
InChIInChI=1S/C24H28N4O4/c1-17-16-32-20-5-6-22-21(13-20)24(26-28(22)23-4-2-3-8-31-23)18-12-19(14-25)27(15-18)7-9-29-10-11-30-17/h5-6,12-13,15,17,23H,2-4,7-11,16H2,1H3/t17-,23?/m0/s1
InChIKeyQYVDUSJIWGUFTF-NVHKAFQKSA-N
XLogP3.89
TPSA83.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (12S)-12-methyl-19-(oxan-2-yl)-8,11,14-trioxa-5,19,20-triazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaene-4-carbonitrile with MolForge

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Related Compounds

(12R)-12-methyl-8,11,14-trioxa-5,19,20-triazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaene-4-carbonitrile
CID 170698474
3-(4-chlorophenyl)-1-(oxan-2-yl)indazole-5-carbonitrile
CID 22480117
1-(oxan-2-yl)-3-pyridin-3-ylindazole-5-carbonitrile
CID 22479759
1-(oxan-2-yl)-3-[6-(pyrrolidine-1-carbonyl)naphthalen-2-yl]indazole-5-carbonitrile
CID 68908077
3-[4-(2-methylpropoxy)phenyl]-1-(oxan-2-yl)indazole-5-carbonitrile
CID 22480050
(13R)-17-fluoro-13-methyl-19-(oxan-2-yl)-8,11,14-trioxa-4,5,19,20-tetrazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaene
CID 170698472
3-(4-fluorophenyl)-1-(oxan-2-yl)-5-(2-phenylethynyl)indazole
CID 22480208
2-fluoro-5-[5-hydroxy-1-(oxan-2-yl)indazol-3-yl]benzoic acid
CID 166835900
3-[6-[(1-methylpiperidin-2-yl)methoxy]naphthalen-2-yl]-1-(oxan-2-yl)indazole-5-carbonitrile
CID 68907708
[(2S)-2-[2-[2-[4-[5-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yl)indazol-3-yl]-2-cyanopyrrol-1-yl]ethoxy]ethoxy]propyl] methanesulfonate
CID 165127131
4-[5-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yl)indazol-3-yl]-1-[2-[2-(1-phenylmethoxypropan-2-yloxy)ethoxy]ethyl]pyrrole-2-carbonitrile
CID 174203513
3-[6-[3-(2,6-dimethylpiperidin-1-yl)propoxy]naphthalen-2-yl]-1-(oxan-2-yl)indazole-5-carbonitrile
CID 68906154

Frequently Asked Questions

What is the IUPAC name of (12S)-12-methyl-19-(oxan-2-yl)-8,11,14-trioxa-5,19,20-triazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaene-4-carbonitrile?
The IUPAC name of (12S)-12-methyl-19-(oxan-2-yl)-8,11,14-trioxa-5,19,20-triazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaene-4-carbonitrile (CID 165127836) is (12S)-12-methyl-19-(oxan-2-yl)-8,11,14-trioxa-5,19,20-triazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaene-4-carbonitrile.
What is the SMILES notation for (12S)-12-methyl-19-(oxan-2-yl)-8,11,14-trioxa-5,19,20-triazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaene-4-carbonitrile?
The canonical SMILES for (12S)-12-methyl-19-(oxan-2-yl)-8,11,14-trioxa-5,19,20-triazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaene-4-carbonitrile is C[C@H]1COc2ccc3c(c2)c(nn3C2CCCCO2)-c2cc(C#N)n(c2)CCOCCO1.
What is the InChIKey of (12S)-12-methyl-19-(oxan-2-yl)-8,11,14-trioxa-5,19,20-triazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaene-4-carbonitrile?
The InChIKey is QYVDUSJIWGUFTF-NVHKAFQKSA-N. The full InChI is InChI=1S/C24H28N4O4/c1-17-16-32-20-5-6-22-21(13-20)24(26-28(22)23-4-2-3-8-31-23)18-12-19(14-25)27(15-18)7-9-29-10-11-30-17/h5-6,12-13,15,17,23H,2-4,7-11,16H2,1H3/t17-,23?/m0/s1.
What are the key properties of (12S)-12-methyl-19-(oxan-2-yl)-8,11,14-trioxa-5,19,20-triazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaene-4-carbonitrile?
(12S)-12-methyl-19-(oxan-2-yl)-8,11,14-trioxa-5,19,20-triazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaene-4-carbonitrile has a molecular weight of 436.51 g/mol, XLogP of 3.89, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (12S)-12-methyl-19-(oxan-2-yl)-8,11,14-trioxa-5,19,20-triazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaene-4-carbonitrile is sourced from PubChem (CID 165127836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).