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

C21H21N5O2 — CID 666753

IUPAC4,4,8-trimethyl-N-(pyridin-2-ylmethyl)-5,11-dioxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),13,15-hexaen-13-amine
SMILESCc1nc2oc3c(NCc4ccccn4)ncnc3c2c2c1COC(C)(C)C2
InChIInChI=1S/C21H21N5O2/c1-12-15-10-27-21(2,3)8-14(15)16-17-18(28-20(16)26-12)19(25-11-24-17)23-9-13-6-4-5-7-22-13/h4-7,11H,8-10H2,1-3H3,(H,23,24,25)
InChIKeyQMVLPVPRXHAUAW-UHFFFAOYSA-N
MW375.43 g/mol
LogP3.94
Rot. Bonds3

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

4,4,8-trimethyl-N-(pyridin-2-ylmethyl)-5,11-dioxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),13,15-hexaen-13-amine (PubChem CID 666753) has the molecular formula C21H21N5O2 and a molecular weight of 375.43 g/mol. Its IUPAC name is 4,4,8-trimethyl-N-(pyridin-2-ylmethyl)-5,11-dioxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),13,15-hexaen-13-amine.

Molecular Properties

Compound Name4,4,8-trimethyl-N-(pyridin-2-ylmethyl)-5,11-dioxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),13,15-hexaen-13-amine
PubChem CID666753
Molecular FormulaC21H21N5O2
Molecular Weight375.43 g/mol
Exact Mass375.17
IUPAC Name4,4,8-trimethyl-N-(pyridin-2-ylmethyl)-5,11-dioxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),13,15-hexaen-13-amine
SMILESCc1nc2oc3c(NCc4ccccn4)ncnc3c2c2c1COC(C)(C)C2
InChIInChI=1S/C21H21N5O2/c1-12-15-10-27-21(2,3)8-14(15)16-17-18(28-20(16)26-12)19(25-11-24-17)23-9-13-6-4-5-7-22-13/h4-7,11H,8-10H2,1-3H3,(H,23,24,25)
InChIKeyQMVLPVPRXHAUAW-UHFFFAOYSA-N
XLogP3.94
TPSA85.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 4,4,8-trimethyl-N-(pyridin-2-ylmethyl)-5,11-dioxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),13,15-hexaen-13-amine?
The IUPAC name of 4,4,8-trimethyl-N-(pyridin-2-ylmethyl)-5,11-dioxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),13,15-hexaen-13-amine (CID 666753) is 4,4,8-trimethyl-N-(pyridin-2-ylmethyl)-5,11-dioxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),13,15-hexaen-13-amine.
What is the SMILES notation for 4,4,8-trimethyl-N-(pyridin-2-ylmethyl)-5,11-dioxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),13,15-hexaen-13-amine?
The canonical SMILES for 4,4,8-trimethyl-N-(pyridin-2-ylmethyl)-5,11-dioxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),13,15-hexaen-13-amine is Cc1nc2oc3c(NCc4ccccn4)ncnc3c2c2c1COC(C)(C)C2.
What is the InChIKey of 4,4,8-trimethyl-N-(pyridin-2-ylmethyl)-5,11-dioxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),13,15-hexaen-13-amine?
The InChIKey is QMVLPVPRXHAUAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2/c1-12-15-10-27-21(2,3)8-14(15)16-17-18(28-20(16)26-12)19(25-11-24-17)23-9-13-6-4-5-7-22-13/h4-7,11H,8-10H2,1-3H3,(H,23,24,25).
What are the key properties of 4,4,8-trimethyl-N-(pyridin-2-ylmethyl)-5,11-dioxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),13,15-hexaen-13-amine?
4,4,8-trimethyl-N-(pyridin-2-ylmethyl)-5,11-dioxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),13,15-hexaen-13-amine has a molecular weight of 375.43 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,8-trimethyl-N-(pyridin-2-ylmethyl)-5,11-dioxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),13,15-hexaen-13-amine is sourced from PubChem (CID 666753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).