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-(2-morpholin-4-ylethyl)pyridin-2-amine

C34H38N8O — CID 140886655

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-(2-morpholin-4-ylethyl)pyridin-2-amine
SMILESCCc1nnc2n(-c3ccc(C(C)(C)C)cc3)c3c4cc(-c5ccc(NCCN6CCOCC6)nc5)ccc4ncc3n12
InChIInChI=1S/C34H38N8O/c1-5-31-38-39-33-41(26-10-8-25(9-11-26)34(2,3)4)32-27-20-23(6-12-28(27)36-22-29(32)42(31)33)24-7-13-30(37-21-24)35-14-15-40-16-18-43-19-17-40/h6-13,20-22H,5,14-19H2,1-4H3,(H,35,37)
InChIKeyUWPNKYFKUAGLJD-UHFFFAOYSA-N
MW574.73 g/mol
LogP5.89
Rot. Bonds7

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-(2-morpholin-4-ylethyl)pyridin-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-(2-morpholin-4-ylethyl)pyridin-2-amine (PubChem CID 140886655) has the molecular formula C34H38N8O and a molecular weight of 574.73 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-(2-morpholin-4-ylethyl)pyridin-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-(2-morpholin-4-ylethyl)pyridin-2-amine
PubChem CID140886655
Molecular FormulaC34H38N8O
Molecular Weight574.73 g/mol
Exact Mass574.32
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-(2-morpholin-4-ylethyl)pyridin-2-amine
SMILESCCc1nnc2n(-c3ccc(C(C)(C)C)cc3)c3c4cc(-c5ccc(NCCN6CCOCC6)nc5)ccc4ncc3n12
InChIInChI=1S/C34H38N8O/c1-5-31-38-39-33-41(26-10-8-25(9-11-26)34(2,3)4)32-27-20-23(6-12-28(27)36-22-29(32)42(31)33)24-7-13-30(37-21-24)35-14-15-40-16-18-43-19-17-40/h6-13,20-22H,5,14-19H2,1-4H3,(H,35,37)
InChIKeyUWPNKYFKUAGLJD-UHFFFAOYSA-N
XLogP5.89
TPSA85.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.73
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-(2-morpholin-4-ylethyl)pyridin-2-amine with MolForge

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Related Compounds

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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-(2-morpholin-4-ylethyl)pyridin-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-(2-morpholin-4-ylethyl)pyridin-2-amine (CID 140886655) 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-(2-morpholin-4-ylethyl)pyridin-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-(2-morpholin-4-ylethyl)pyridin-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-(2-morpholin-4-ylethyl)pyridin-2-amine is CCc1nnc2n(-c3ccc(C(C)(C)C)cc3)c3c4cc(-c5ccc(NCCN6CCOCC6)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-(2-morpholin-4-ylethyl)pyridin-2-amine?
The InChIKey is UWPNKYFKUAGLJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N8O/c1-5-31-38-39-33-41(26-10-8-25(9-11-26)34(2,3)4)32-27-20-23(6-12-28(27)36-22-29(32)42(31)33)24-7-13-30(37-21-24)35-14-15-40-16-18-43-19-17-40/h6-13,20-22H,5,14-19H2,1-4H3,(H,35,37).
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-(2-morpholin-4-ylethyl)pyridin-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-(2-morpholin-4-ylethyl)pyridin-2-amine has a molecular weight of 574.73 g/mol, XLogP of 5.89, 7 rotatable bonds, 1 hydrogen bond donors, and 9 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-(2-morpholin-4-ylethyl)pyridin-2-amine is sourced from PubChem (CID 140886655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).