4-(4-tert-butyl-2-pyridinyl)-19-methyl-8-azatetracyclo[13.3.1.02,7.09,14]nonadeca-1(18),2(7),3,5,9,11,13,15(19),16-nonaene

C28H26N2 — CID 168766397

IUPAC4-(4-tert-butyl-2-pyridinyl)-19-methyl-8-azatetracyclo[13.3.1.02,7.09,14]nonadeca-1(18),2(7),3,5,9,11,13,15(19),16-nonaene
SMILESCc1c2cccc1-c1cc(-c3cc(C(C)(C)C)ccn3)ccc1Nc1ccccc1-2
InChIInChI=1S/C28H26N2/c1-18-21-9-7-10-22(18)24-16-19(27-17-20(14-15-29-27)28(2,3)4)12-13-26(24)30-25-11-6-5-8-23(21)25/h5-17,30H,1-4H3
InChIKeyYVXPIBWYFDFNJQ-UHFFFAOYSA-N
MW390.53 g/mol
LogP7.75
Rot. Bonds1

About 4-(4-tert-butyl-2-pyridinyl)-19-methyl-8-azatetracyclo[13.3.1.02,7.09,14]nonadeca-1(18),2(7),3,5,9,11,13,15(19),16-nonaene

4-(4-tert-butyl-2-pyridinyl)-19-methyl-8-azatetracyclo[13.3.1.02,7.09,14]nonadeca-1(18),2(7),3,5,9,11,13,15(19),16-nonaene (PubChem CID 168766397) has the molecular formula C28H26N2 and a molecular weight of 390.53 g/mol. Its IUPAC name is 4-(4-tert-butyl-2-pyridinyl)-19-methyl-8-azatetracyclo[13.3.1.02,7.09,14]nonadeca-1(18),2(7),3,5,9,11,13,15(19),16-nonaene.

Molecular Properties

Compound Name4-(4-tert-butyl-2-pyridinyl)-19-methyl-8-azatetracyclo[13.3.1.02,7.09,14]nonadeca-1(18),2(7),3,5,9,11,13,15(19),16-nonaene
PubChem CID168766397
Molecular FormulaC28H26N2
Molecular Weight390.53 g/mol
Exact Mass390.21
IUPAC Name4-(4-tert-butyl-2-pyridinyl)-19-methyl-8-azatetracyclo[13.3.1.02,7.09,14]nonadeca-1(18),2(7),3,5,9,11,13,15(19),16-nonaene
SMILESCc1c2cccc1-c1cc(-c3cc(C(C)(C)C)ccn3)ccc1Nc1ccccc1-2
InChIInChI=1S/C28H26N2/c1-18-21-9-7-10-22(18)24-16-19(27-17-20(14-15-29-27)28(2,3)4)12-13-26(24)30-25-11-6-5-8-23(21)25/h5-17,30H,1-4H3
InChIKeyYVXPIBWYFDFNJQ-UHFFFAOYSA-N
XLogP7.75
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.53
LogP ≤ 57.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-(4-tert-butyl-2-pyridinyl)-19-methyl-8-azatetracyclo[13.3.1.02,7.09,14]nonadeca-1(18),2(7),3,5,9,11,13,15(19),16-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butyl-2-pyridinyl)-19-methyl-8-azatetracyclo[13.3.1.02,7.09,14]nonadeca-1(18),2(7),3,5,9,11,13,15(19),16-nonaene?
The IUPAC name of 4-(4-tert-butyl-2-pyridinyl)-19-methyl-8-azatetracyclo[13.3.1.02,7.09,14]nonadeca-1(18),2(7),3,5,9,11,13,15(19),16-nonaene (CID 168766397) is 4-(4-tert-butyl-2-pyridinyl)-19-methyl-8-azatetracyclo[13.3.1.02,7.09,14]nonadeca-1(18),2(7),3,5,9,11,13,15(19),16-nonaene.
What is the SMILES notation for 4-(4-tert-butyl-2-pyridinyl)-19-methyl-8-azatetracyclo[13.3.1.02,7.09,14]nonadeca-1(18),2(7),3,5,9,11,13,15(19),16-nonaene?
The canonical SMILES for 4-(4-tert-butyl-2-pyridinyl)-19-methyl-8-azatetracyclo[13.3.1.02,7.09,14]nonadeca-1(18),2(7),3,5,9,11,13,15(19),16-nonaene is Cc1c2cccc1-c1cc(-c3cc(C(C)(C)C)ccn3)ccc1Nc1ccccc1-2.
What is the InChIKey of 4-(4-tert-butyl-2-pyridinyl)-19-methyl-8-azatetracyclo[13.3.1.02,7.09,14]nonadeca-1(18),2(7),3,5,9,11,13,15(19),16-nonaene?
The InChIKey is YVXPIBWYFDFNJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2/c1-18-21-9-7-10-22(18)24-16-19(27-17-20(14-15-29-27)28(2,3)4)12-13-26(24)30-25-11-6-5-8-23(21)25/h5-17,30H,1-4H3.
What are the key properties of 4-(4-tert-butyl-2-pyridinyl)-19-methyl-8-azatetracyclo[13.3.1.02,7.09,14]nonadeca-1(18),2(7),3,5,9,11,13,15(19),16-nonaene?
4-(4-tert-butyl-2-pyridinyl)-19-methyl-8-azatetracyclo[13.3.1.02,7.09,14]nonadeca-1(18),2(7),3,5,9,11,13,15(19),16-nonaene has a molecular weight of 390.53 g/mol, XLogP of 7.75, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butyl-2-pyridinyl)-19-methyl-8-azatetracyclo[13.3.1.02,7.09,14]nonadeca-1(18),2(7),3,5,9,11,13,15(19),16-nonaene is sourced from PubChem (CID 168766397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).