4,4-dimethyl-13-phenylmethoxy-8-propan-2-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene

C24H25N3O2S — CID 23993870

IUPAC4,4-dimethyl-13-phenylmethoxy-8-propan-2-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene
SMILESCC(C)c1nc2sc3c(OCc4ccccc4)ncnc3c2c2c1COC(C)(C)C2
InChIInChI=1S/C24H25N3O2S/c1-14(2)19-17-12-29-24(3,4)10-16(17)18-20-21(30-23(18)27-19)22(26-13-25-20)28-11-15-8-6-5-7-9-15/h5-9,13-14H,10-12H2,1-4H3
InChIKeyBKLCZGJZZIKUBE-UHFFFAOYSA-N
MW419.55 g/mol
LogP5.79
Rot. Bonds4

About 4,4-dimethyl-13-phenylmethoxy-8-propan-2-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene

4,4-dimethyl-13-phenylmethoxy-8-propan-2-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene (PubChem CID 23993870) has the molecular formula C24H25N3O2S and a molecular weight of 419.55 g/mol. Its IUPAC name is 4,4-dimethyl-13-phenylmethoxy-8-propan-2-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene.

Molecular Properties

Compound Name4,4-dimethyl-13-phenylmethoxy-8-propan-2-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene
PubChem CID23993870
Molecular FormulaC24H25N3O2S
Molecular Weight419.55 g/mol
Exact Mass419.17
IUPAC Name4,4-dimethyl-13-phenylmethoxy-8-propan-2-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene
SMILESCC(C)c1nc2sc3c(OCc4ccccc4)ncnc3c2c2c1COC(C)(C)C2
InChIInChI=1S/C24H25N3O2S/c1-14(2)19-17-12-29-24(3,4)10-16(17)18-20-21(30-23(18)27-19)22(26-13-25-20)28-11-15-8-6-5-7-9-15/h5-9,13-14H,10-12H2,1-4H3
InChIKeyBKLCZGJZZIKUBE-UHFFFAOYSA-N
XLogP5.79
TPSA57.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.55
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4,4-dimethyl-13-phenylmethoxy-8-propan-2-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-13-phenylmethoxy-8-propan-2-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene?
The IUPAC name of 4,4-dimethyl-13-phenylmethoxy-8-propan-2-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene (CID 23993870) is 4,4-dimethyl-13-phenylmethoxy-8-propan-2-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene.
What is the SMILES notation for 4,4-dimethyl-13-phenylmethoxy-8-propan-2-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene?
The canonical SMILES for 4,4-dimethyl-13-phenylmethoxy-8-propan-2-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene is CC(C)c1nc2sc3c(OCc4ccccc4)ncnc3c2c2c1COC(C)(C)C2.
What is the InChIKey of 4,4-dimethyl-13-phenylmethoxy-8-propan-2-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene?
The InChIKey is BKLCZGJZZIKUBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O2S/c1-14(2)19-17-12-29-24(3,4)10-16(17)18-20-21(30-23(18)27-19)22(26-13-25-20)28-11-15-8-6-5-7-9-15/h5-9,13-14H,10-12H2,1-4H3.
What are the key properties of 4,4-dimethyl-13-phenylmethoxy-8-propan-2-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene?
4,4-dimethyl-13-phenylmethoxy-8-propan-2-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene has a molecular weight of 419.55 g/mol, XLogP of 5.79, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-13-phenylmethoxy-8-propan-2-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene is sourced from PubChem (CID 23993870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).