5-[16-(4-tert-butylphenyl)-12-ethyl-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaen-4-yl]-N-methylpyridin-2-amine

C29H29N7 — CID 140886678

IUPAC5-[16-(4-tert-butylphenyl)-12-ethyl-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaen-4-yl]-N-methylpyridin-2-amine
SMILESCCc1nnc2n(-c3ccc(C(C)(C)C)cc3)c3c4cc(-c5ccc(NC)nc5)ccc4ncc3n12
InChIInChI=1S/C29H29N7/c1-6-26-33-34-28-35(21-11-9-20(10-12-21)29(2,3)4)27-22-15-18(19-8-14-25(30-5)32-16-19)7-13-23(22)31-17-24(27)36(26)28/h7-17H,6H2,1-5H3,(H,30,32)
InChIKeyBUWJJOOLPUAMRJ-UHFFFAOYSA-N
MW475.60 g/mol
LogP6.18
Rot. Bonds4

About 5-[16-(4-tert-butylphenyl)-12-ethyl-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaen-4-yl]-N-methylpyridin-2-amine

5-[16-(4-tert-butylphenyl)-12-ethyl-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaen-4-yl]-N-methylpyridin-2-amine (PubChem CID 140886678) has the molecular formula C29H29N7 and a molecular weight of 475.60 g/mol. Its IUPAC name is 5-[16-(4-tert-butylphenyl)-12-ethyl-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaen-4-yl]-N-methylpyridin-2-amine.

Molecular Properties

Compound Name5-[16-(4-tert-butylphenyl)-12-ethyl-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaen-4-yl]-N-methylpyridin-2-amine
PubChem CID140886678
Molecular FormulaC29H29N7
Molecular Weight475.60 g/mol
Exact Mass475.25
IUPAC Name5-[16-(4-tert-butylphenyl)-12-ethyl-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaen-4-yl]-N-methylpyridin-2-amine
SMILESCCc1nnc2n(-c3ccc(C(C)(C)C)cc3)c3c4cc(-c5ccc(NC)nc5)ccc4ncc3n12
InChIInChI=1S/C29H29N7/c1-6-26-33-34-28-35(21-11-9-20(10-12-21)29(2,3)4)27-22-15-18(19-8-14-25(30-5)32-16-19)7-13-23(22)31-17-24(27)36(26)28/h7-17H,6H2,1-5H3,(H,30,32)
InChIKeyBUWJJOOLPUAMRJ-UHFFFAOYSA-N
XLogP6.18
TPSA72.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.60
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[16-(4-tert-butylphenyl)-12-ethyl-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaen-4-yl]-N-methylpyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[16-(4-tert-butylphenyl)-12-ethyl-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaen-4-yl]-N-methylpyridin-2-amine?
The IUPAC name of 5-[16-(4-tert-butylphenyl)-12-ethyl-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaen-4-yl]-N-methylpyridin-2-amine (CID 140886678) is 5-[16-(4-tert-butylphenyl)-12-ethyl-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaen-4-yl]-N-methylpyridin-2-amine.
What is the SMILES notation for 5-[16-(4-tert-butylphenyl)-12-ethyl-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaen-4-yl]-N-methylpyridin-2-amine?
The canonical SMILES for 5-[16-(4-tert-butylphenyl)-12-ethyl-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaen-4-yl]-N-methylpyridin-2-amine is CCc1nnc2n(-c3ccc(C(C)(C)C)cc3)c3c4cc(-c5ccc(NC)nc5)ccc4ncc3n12.
What is the InChIKey of 5-[16-(4-tert-butylphenyl)-12-ethyl-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaen-4-yl]-N-methylpyridin-2-amine?
The InChIKey is BUWJJOOLPUAMRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N7/c1-6-26-33-34-28-35(21-11-9-20(10-12-21)29(2,3)4)27-22-15-18(19-8-14-25(30-5)32-16-19)7-13-23(22)31-17-24(27)36(26)28/h7-17H,6H2,1-5H3,(H,30,32).
What are the key properties of 5-[16-(4-tert-butylphenyl)-12-ethyl-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaen-4-yl]-N-methylpyridin-2-amine?
5-[16-(4-tert-butylphenyl)-12-ethyl-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaen-4-yl]-N-methylpyridin-2-amine has a molecular weight of 475.60 g/mol, XLogP of 6.18, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[16-(4-tert-butylphenyl)-12-ethyl-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaen-4-yl]-N-methylpyridin-2-amine is sourced from PubChem (CID 140886678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).