4,4-dimethyl-8-N-propan-2-yl-13-N-(pyridin-3-ylmethyl)-11-oxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene-8,13-diamine

C24H28N6O — CID 56642660

IUPAC4,4-dimethyl-8-N-propan-2-yl-13-N-(pyridin-3-ylmethyl)-11-oxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene-8,13-diamine
SMILESCC(C)Nc1nc2oc3c(NCc4cccnc4)ncnc3c2c2c1CCC(C)(C)C2
InChIInChI=1S/C24H28N6O/c1-14(2)29-21-16-7-8-24(3,4)10-17(16)18-19-20(31-23(18)30-21)22(28-13-27-19)26-12-15-6-5-9-25-11-15/h5-6,9,11,13-14H,7-8,10,12H2,1-4H3,(H,29,30)(H,26,27,28)
InChIKeyCECBGQCBSIBXFA-UHFFFAOYSA-N
MW416.53 g/mol
LogP5.11
Rot. Bonds5

About 4,4-dimethyl-8-N-propan-2-yl-13-N-(pyridin-3-ylmethyl)-11-oxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene-8,13-diamine

4,4-dimethyl-8-N-propan-2-yl-13-N-(pyridin-3-ylmethyl)-11-oxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene-8,13-diamine (PubChem CID 56642660) has the molecular formula C24H28N6O and a molecular weight of 416.53 g/mol. Its IUPAC name is 4,4-dimethyl-8-N-propan-2-yl-13-N-(pyridin-3-ylmethyl)-11-oxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene-8,13-diamine.

Molecular Properties

Compound Name4,4-dimethyl-8-N-propan-2-yl-13-N-(pyridin-3-ylmethyl)-11-oxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene-8,13-diamine
PubChem CID56642660
Molecular FormulaC24H28N6O
Molecular Weight416.53 g/mol
Exact Mass416.23
IUPAC Name4,4-dimethyl-8-N-propan-2-yl-13-N-(pyridin-3-ylmethyl)-11-oxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene-8,13-diamine
SMILESCC(C)Nc1nc2oc3c(NCc4cccnc4)ncnc3c2c2c1CCC(C)(C)C2
InChIInChI=1S/C24H28N6O/c1-14(2)29-21-16-7-8-24(3,4)10-17(16)18-19-20(31-23(18)30-21)22(28-13-27-19)26-12-15-6-5-9-25-11-15/h5-6,9,11,13-14H,7-8,10,12H2,1-4H3,(H,29,30)(H,26,27,28)
InChIKeyCECBGQCBSIBXFA-UHFFFAOYSA-N
XLogP5.11
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.53
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4,4-dimethyl-8-N-propan-2-yl-13-N-(pyridin-3-ylmethyl)-11-oxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene-8,13-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-8-N-propan-2-yl-13-N-(pyridin-3-ylmethyl)-11-oxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene-8,13-diamine?
The IUPAC name of 4,4-dimethyl-8-N-propan-2-yl-13-N-(pyridin-3-ylmethyl)-11-oxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene-8,13-diamine (CID 56642660) is 4,4-dimethyl-8-N-propan-2-yl-13-N-(pyridin-3-ylmethyl)-11-oxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene-8,13-diamine.
What is the SMILES notation for 4,4-dimethyl-8-N-propan-2-yl-13-N-(pyridin-3-ylmethyl)-11-oxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene-8,13-diamine?
The canonical SMILES for 4,4-dimethyl-8-N-propan-2-yl-13-N-(pyridin-3-ylmethyl)-11-oxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene-8,13-diamine is CC(C)Nc1nc2oc3c(NCc4cccnc4)ncnc3c2c2c1CCC(C)(C)C2.
What is the InChIKey of 4,4-dimethyl-8-N-propan-2-yl-13-N-(pyridin-3-ylmethyl)-11-oxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene-8,13-diamine?
The InChIKey is CECBGQCBSIBXFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O/c1-14(2)29-21-16-7-8-24(3,4)10-17(16)18-19-20(31-23(18)30-21)22(28-13-27-19)26-12-15-6-5-9-25-11-15/h5-6,9,11,13-14H,7-8,10,12H2,1-4H3,(H,29,30)(H,26,27,28).
What are the key properties of 4,4-dimethyl-8-N-propan-2-yl-13-N-(pyridin-3-ylmethyl)-11-oxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene-8,13-diamine?
4,4-dimethyl-8-N-propan-2-yl-13-N-(pyridin-3-ylmethyl)-11-oxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene-8,13-diamine has a molecular weight of 416.53 g/mol, XLogP of 5.11, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-8-N-propan-2-yl-13-N-(pyridin-3-ylmethyl)-11-oxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene-8,13-diamine is sourced from PubChem (CID 56642660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).