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

C32H22N2O — CID 118634714

IUPAC21,21-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
SMILESCC1(C)c2ccccc2-c2c1c1oc3ccccc3c1c1c2c2ccccc2n1-c1cccnc1
InChIInChI=1S/C32H22N2O/c1-32(2)23-14-6-3-11-20(23)26-27-21-12-4-7-15-24(21)34(19-10-9-17-33-18-19)30(27)28-22-13-5-8-16-25(22)35-31(28)29(26)32/h3-18H,1-2H3
InChIKeySMGLGHZENSBOPE-UHFFFAOYSA-N
MW450.54 g/mol
LogP8.38
Rot. Bonds1

About 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

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 (PubChem CID 118634714) has the molecular formula C32H22N2O and a molecular weight of 450.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name21,21-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
PubChem CID118634714
Molecular FormulaC32H22N2O
Molecular Weight450.54 g/mol
Exact Mass450.17
IUPAC Name21,21-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
SMILESCC1(C)c2ccccc2-c2c1c1oc3ccccc3c1c1c2c2ccccc2n1-c1cccnc1
InChIInChI=1S/C32H22N2O/c1-32(2)23-14-6-3-11-20(23)26-27-21-12-4-7-15-24(21)34(19-10-9-17-33-18-19)30(27)28-22-13-5-8-16-25(22)35-31(28)29(26)32/h3-18H,1-2H3
InChIKeySMGLGHZENSBOPE-UHFFFAOYSA-N
XLogP8.38
TPSA30.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.54
LogP ≤ 58.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

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
9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-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-dodecaene
CID 118634723
9-dibenzothiophen-2-yl-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-dodecaene
CID 118634732
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
18-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-21,21-dimethyl-9-oxa-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene
CID 118635751
9-(9,9-dimethylfluoren-2-yl)-21-phenyl-18-oxa-9,21-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 118635053
21-fluoranthen-3-yl-9,9-dimethyl-18-oxa-21-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 118634892
9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-18,18-dimethyl-21-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 118635236
18-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-9,9-dimethyl-21-oxa-18-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 118635478
21-(3-fluoranthen-3-ylphenyl)-18,18-dimethyl-9-oxa-21-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 118635589
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
18,18-dimethyl-9-pyridin-3-yl-21-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;9-(2,6-diphenylpyrimidin-4-yl)-18,18-dimethyl-21-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;9-(2,4-diphenylquinazolin-6-yl)-18,18-dimethyl-21-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;9-(4,6-diphenyl-1,3,5-triazin-2-yl)-18,18-dimethyl-21-thia-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 157075205

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)c2ccccc2-c2c1c1oc3ccccc3c1c1c2c2ccccc2n1-c1cccnc1.
What is the InChIKey of 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?
The InChIKey is SMGLGHZENSBOPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22N2O/c1-32(2)23-14-6-3-11-20(23)26-27-21-12-4-7-15-24(21)34(19-10-9-17-33-18-19)30(27)28-22-13-5-8-16-25(22)35-31(28)29(26)32/h3-18H,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 450.54 g/mol, XLogP of 8.38, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118634714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).