4-[11-(4-methoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-9-yl]-N,N-dimethylaniline

C27H25N5O2 — CID 4309474

IUPAC4-[11-(4-methoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-9-yl]-N,N-dimethylaniline
SMILESCOc1ccc(C2C3=C(Nc4ncnn42)c2ccccc2OC3c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C27H25N5O2/c1-31(2)19-12-8-18(9-13-19)26-23-24(21-6-4-5-7-22(21)34-26)30-27-28-16-29-32(27)25(23)17-10-14-20(33-3)15-11-17/h4-16,25-26H,1-3H3,(H,28,29,30)
InChIKeyYVZSDIFENZKOCZ-UHFFFAOYSA-N
MW451.53 g/mol
LogP4.91
Rot. Bonds4

About 4-[11-(4-methoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-9-yl]-N,N-dimethylaniline

4-[11-(4-methoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-9-yl]-N,N-dimethylaniline (PubChem CID 4309474) has the molecular formula C27H25N5O2 and a molecular weight of 451.53 g/mol. Its IUPAC name is 4-[11-(4-methoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-9-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[11-(4-methoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-9-yl]-N,N-dimethylaniline
PubChem CID4309474
Molecular FormulaC27H25N5O2
Molecular Weight451.53 g/mol
Exact Mass451.20
IUPAC Name4-[11-(4-methoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-9-yl]-N,N-dimethylaniline
SMILESCOc1ccc(C2C3=C(Nc4ncnn42)c2ccccc2OC3c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C27H25N5O2/c1-31(2)19-12-8-18(9-13-19)26-23-24(21-6-4-5-7-22(21)34-26)30-27-28-16-29-32(27)25(23)17-10-14-20(33-3)15-11-17/h4-16,25-26H,1-3H3,(H,28,29,30)
InChIKeyYVZSDIFENZKOCZ-UHFFFAOYSA-N
XLogP4.91
TPSA64.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[11-(4-methoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-9-yl]-N,N-dimethylaniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[11-(4-methoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-9-yl]-N,N-dimethylaniline?
The IUPAC name of 4-[11-(4-methoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-9-yl]-N,N-dimethylaniline (CID 4309474) is 4-[11-(4-methoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-9-yl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[11-(4-methoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-9-yl]-N,N-dimethylaniline?
The canonical SMILES for 4-[11-(4-methoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-9-yl]-N,N-dimethylaniline is COc1ccc(C2C3=C(Nc4ncnn42)c2ccccc2OC3c2ccc(N(C)C)cc2)cc1.
What is the InChIKey of 4-[11-(4-methoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-9-yl]-N,N-dimethylaniline?
The InChIKey is YVZSDIFENZKOCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O2/c1-31(2)19-12-8-18(9-13-19)26-23-24(21-6-4-5-7-22(21)34-26)30-27-28-16-29-32(27)25(23)17-10-14-20(33-3)15-11-17/h4-16,25-26H,1-3H3,(H,28,29,30).
What are the key properties of 4-[11-(4-methoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-9-yl]-N,N-dimethylaniline?
4-[11-(4-methoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-9-yl]-N,N-dimethylaniline has a molecular weight of 451.53 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[11-(4-methoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-9-yl]-N,N-dimethylaniline is sourced from PubChem (CID 4309474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).