4,4-dimethyl-8-propyl-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 665947

IUPAC4,4-dimethyl-8-propyl-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
SMILESCCCc1nc2oc3c(NCc4ccccn4)ncnc3c2c2c1COC(C)(C)C2
InChIInChI=1S/C23H25N5O2/c1-4-7-17-16-12-29-23(2,3)10-15(16)18-19-20(30-22(18)28-17)21(27-13-26-19)25-11-14-8-5-6-9-24-14/h5-6,8-9,13H,4,7,10-12H2,1-3H3,(H,25,26,27)
InChIKeyLHYIQOJGTMQHCN-UHFFFAOYSA-N
MW403.49 g/mol
LogP4.58
Rot. Bonds5

About 4,4-dimethyl-8-propyl-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-propyl-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 665947) has the molecular formula C23H25N5O2 and a molecular weight of 403.49 g/mol. Its IUPAC name is 4,4-dimethyl-8-propyl-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-propyl-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 CID665947
Molecular FormulaC23H25N5O2
Molecular Weight403.49 g/mol
Exact Mass403.20
IUPAC Name4,4-dimethyl-8-propyl-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
SMILESCCCc1nc2oc3c(NCc4ccccn4)ncnc3c2c2c1COC(C)(C)C2
InChIInChI=1S/C23H25N5O2/c1-4-7-17-16-12-29-23(2,3)10-15(16)18-19-20(30-22(18)28-17)21(27-13-26-19)25-11-14-8-5-6-9-24-14/h5-6,8-9,13H,4,7,10-12H2,1-3H3,(H,25,26,27)
InChIKeyLHYIQOJGTMQHCN-UHFFFAOYSA-N
XLogP4.58
TPSA85.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4,4-dimethyl-8-propyl-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-propyl-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-propyl-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 665947) is 4,4-dimethyl-8-propyl-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-propyl-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-propyl-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 CCCc1nc2oc3c(NCc4ccccn4)ncnc3c2c2c1COC(C)(C)C2.
What is the InChIKey of 4,4-dimethyl-8-propyl-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 LHYIQOJGTMQHCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O2/c1-4-7-17-16-12-29-23(2,3)10-15(16)18-19-20(30-22(18)28-17)21(27-13-26-19)25-11-14-8-5-6-9-24-14/h5-6,8-9,13H,4,7,10-12H2,1-3H3,(H,25,26,27).
What are the key properties of 4,4-dimethyl-8-propyl-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-propyl-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 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-8-propyl-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 665947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).