18,18-dimethyl-9-pyrazin-2-yl-9-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene

C29H21N3 — CID 122464173

IUPAC18,18-dimethyl-9-pyrazin-2-yl-9-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene
SMILESCC1(C)c2ccccc2-c2c1c1ccccc1c1c2c2ccccc2n1-c1cnccn1
InChIInChI=1S/C29H21N3/c1-29(2)22-13-7-5-11-20(22)25-26-21-12-6-8-14-23(21)32(24-17-30-15-16-31-24)28(26)19-10-4-3-9-18(19)27(25)29/h3-17H,1-2H3
InChIKeyXIEFYEBFWOMVGK-UHFFFAOYSA-N
MW411.51 g/mol
LogP7.03
Rot. Bonds1

About 18,18-dimethyl-9-pyrazin-2-yl-9-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene

18,18-dimethyl-9-pyrazin-2-yl-9-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene (PubChem CID 122464173) has the molecular formula C29H21N3 and a molecular weight of 411.51 g/mol. Its IUPAC name is 18,18-dimethyl-9-pyrazin-2-yl-9-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene.

Molecular Properties

Compound Name18,18-dimethyl-9-pyrazin-2-yl-9-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene
PubChem CID122464173
Molecular FormulaC29H21N3
Molecular Weight411.51 g/mol
Exact Mass411.17
IUPAC Name18,18-dimethyl-9-pyrazin-2-yl-9-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene
SMILESCC1(C)c2ccccc2-c2c1c1ccccc1c1c2c2ccccc2n1-c1cnccn1
InChIInChI=1S/C29H21N3/c1-29(2)22-13-7-5-11-20(22)25-26-21-12-6-8-14-23(21)32(24-17-30-15-16-31-24)28(26)19-10-4-3-9-18(19)27(25)29/h3-17H,1-2H3
InChIKeyXIEFYEBFWOMVGK-UHFFFAOYSA-N
XLogP7.03
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.51
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 18,18-dimethyl-9-pyrazin-2-yl-9-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene with MolForge

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Related Compounds

18,18-dimethyl-9-(3-methylbenzimidazol-4-yl)-9-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene
CID 122464459
21,21-dimethyl-9-phenyl-18-pyridin-3-yl-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118635849
23,23-dimethyl-3-pyridin-2-yl-3-azahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4,6,8,11,14,16(24),17,19,21-undecaene
CID 118545787
9-(4-fluoranthen-3-ylphenyl)-18,18-dimethyl-9-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene
CID 118581003
18,18-dimethyl-9-(4-phenylquinazolin-2-yl)-9-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene
CID 122464922
21,21-dimethyl-9-pyridin-3-yl-18-oxa-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118634714
9,9-dimethyl-19-phenyl-19-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27-tridecaene
CID 126737984
9-(2,6-diphenylpyrimidin-4-yl)-18,18,21,21-tetramethyl-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118635576
3-(21,21-dimethyl-18-oxa-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-9-yl)chromeno[2,3-c]pyridin-5-one
CID 154967614
9-(4,6-diphenylpyrimidin-2-yl)-18,18,21,21-tetramethyl-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118635582
18,18-dimethyl-9-[4-(4-phenyl-3,4-dihydroquinazolin-2-yl)phenyl]-9-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene
CID 136934762
21-(2,6-diphenylpyrimidin-4-yl)-9,9-dimethyl-18-phenyl-18,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118635765

Frequently Asked Questions

What is the IUPAC name of 18,18-dimethyl-9-pyrazin-2-yl-9-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene?
The IUPAC name of 18,18-dimethyl-9-pyrazin-2-yl-9-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene (CID 122464173) is 18,18-dimethyl-9-pyrazin-2-yl-9-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene.
What is the SMILES notation for 18,18-dimethyl-9-pyrazin-2-yl-9-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene?
The canonical SMILES for 18,18-dimethyl-9-pyrazin-2-yl-9-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene is CC1(C)c2ccccc2-c2c1c1ccccc1c1c2c2ccccc2n1-c1cnccn1.
What is the InChIKey of 18,18-dimethyl-9-pyrazin-2-yl-9-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene?
The InChIKey is XIEFYEBFWOMVGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21N3/c1-29(2)22-13-7-5-11-20(22)25-26-21-12-6-8-14-23(21)32(24-17-30-15-16-31-24)28(26)19-10-4-3-9-18(19)27(25)29/h3-17H,1-2H3.
What are the key properties of 18,18-dimethyl-9-pyrazin-2-yl-9-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene?
18,18-dimethyl-9-pyrazin-2-yl-9-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene has a molecular weight of 411.51 g/mol, XLogP of 7.03, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 18,18-dimethyl-9-pyrazin-2-yl-9-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene is sourced from PubChem (CID 122464173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).