4,4-dimethyl-8-propan-2-yl-N-(pyridin-2-ylmethyl)-5,11-dioxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine

C23H25N5O2 — CID 667330

IUPAC4,4-dimethyl-8-propan-2-yl-N-(pyridin-2-ylmethyl)-5,11-dioxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine
SMILESCC(C)c1nc2oc3c(NCc4ccccn4)ncnc3c2c2c1COC(C)(C)C2
InChIInChI=1S/C23H25N5O2/c1-13(2)18-16-11-29-23(3,4)9-15(16)17-19-20(30-22(17)28-18)21(27-12-26-19)25-10-14-7-5-6-8-24-14/h5-8,12-13H,9-11H2,1-4H3,(H,25,26,27)
InChIKeyGKDADMLDAFYGBO-UHFFFAOYSA-N
MW403.49 g/mol
LogP4.75
Rot. Bonds4

About 4,4-dimethyl-8-propan-2-yl-N-(pyridin-2-ylmethyl)-5,11-dioxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine

4,4-dimethyl-8-propan-2-yl-N-(pyridin-2-ylmethyl)-5,11-dioxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine (PubChem CID 667330) has the molecular formula C23H25N5O2 and a molecular weight of 403.49 g/mol. Its IUPAC name is 4,4-dimethyl-8-propan-2-yl-N-(pyridin-2-ylmethyl)-5,11-dioxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine.

Molecular Properties

Compound Name4,4-dimethyl-8-propan-2-yl-N-(pyridin-2-ylmethyl)-5,11-dioxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine
PubChem CID667330
Molecular FormulaC23H25N5O2
Molecular Weight403.49 g/mol
Exact Mass403.20
IUPAC Name4,4-dimethyl-8-propan-2-yl-N-(pyridin-2-ylmethyl)-5,11-dioxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine
SMILESCC(C)c1nc2oc3c(NCc4ccccn4)ncnc3c2c2c1COC(C)(C)C2
InChIInChI=1S/C23H25N5O2/c1-13(2)18-16-11-29-23(3,4)9-15(16)17-19-20(30-22(17)28-18)21(27-12-26-19)25-10-14-7-5-6-8-24-14/h5-8,12-13H,9-11H2,1-4H3,(H,25,26,27)
InChIKeyGKDADMLDAFYGBO-UHFFFAOYSA-N
XLogP4.75
TPSA85.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4,4-dimethyl-8-propan-2-yl-N-(pyridin-2-ylmethyl)-5,11-dioxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-8-propan-2-yl-N-(pyridin-2-ylmethyl)-5,11-dioxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine?
The IUPAC name of 4,4-dimethyl-8-propan-2-yl-N-(pyridin-2-ylmethyl)-5,11-dioxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine (CID 667330) is 4,4-dimethyl-8-propan-2-yl-N-(pyridin-2-ylmethyl)-5,11-dioxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine.
What is the SMILES notation for 4,4-dimethyl-8-propan-2-yl-N-(pyridin-2-ylmethyl)-5,11-dioxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine?
The canonical SMILES for 4,4-dimethyl-8-propan-2-yl-N-(pyridin-2-ylmethyl)-5,11-dioxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine is CC(C)c1nc2oc3c(NCc4ccccn4)ncnc3c2c2c1COC(C)(C)C2.
What is the InChIKey of 4,4-dimethyl-8-propan-2-yl-N-(pyridin-2-ylmethyl)-5,11-dioxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine?
The InChIKey is GKDADMLDAFYGBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O2/c1-13(2)18-16-11-29-23(3,4)9-15(16)17-19-20(30-22(17)28-18)21(27-12-26-19)25-10-14-7-5-6-8-24-14/h5-8,12-13H,9-11H2,1-4H3,(H,25,26,27).
What are the key properties of 4,4-dimethyl-8-propan-2-yl-N-(pyridin-2-ylmethyl)-5,11-dioxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine?
4,4-dimethyl-8-propan-2-yl-N-(pyridin-2-ylmethyl)-5,11-dioxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine has a molecular weight of 403.49 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-8-propan-2-yl-N-(pyridin-2-ylmethyl)-5,11-dioxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine is sourced from PubChem (CID 667330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).