methyl N-[4,5-dimethoxy-2-[8-oxo-10-(pyridin-2-ylamino)-12-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-14-yl]phenyl]methanimidate

C44H43N5O5 — CID 21015634

IUPACmethyl N-[4,5-dimethoxy-2-[8-oxo-10-(pyridin-2-ylamino)-12-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-14-yl]phenyl]methanimidate
SMILESCO/C=N\c1cc(OC)c(OC)cc1-c1nnc2c3c(c(Nc4ccccn4)cc(Oc4ccc(C(C)(C)CC(C)(C)C)cc4)c13)C(=O)c1ccccc1-2
InChIInChI=1S/C44H43N5O5/c1-43(2,3)24-44(4,5)26-16-18-27(19-17-26)54-35-23-32(47-36-15-11-12-20-45-36)37-39-38(35)41(49-48-40(39)28-13-9-10-14-29(28)42(37)50)30-21-33(52-7)34(53-8)22-31(30)46-25-51-6/h9-23,25H,24H2,1-8H3,(H,45,47)/b46-25-
InChIKeyMBFWBQRRQAYCJC-HSRNTDFQSA-N
MW721.86 g/mol
LogP10.48
Rot. Bonds11

About methyl N-[4,5-dimethoxy-2-[8-oxo-10-(pyridin-2-ylamino)-12-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-14-yl]phenyl]methanimidate

methyl N-[4,5-dimethoxy-2-[8-oxo-10-(pyridin-2-ylamino)-12-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-14-yl]phenyl]methanimidate (PubChem CID 21015634) has the molecular formula C44H43N5O5 and a molecular weight of 721.86 g/mol. Its IUPAC name is methyl N-[4,5-dimethoxy-2-[8-oxo-10-(pyridin-2-ylamino)-12-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-14-yl]phenyl]methanimidate.

Molecular Properties

Compound Namemethyl N-[4,5-dimethoxy-2-[8-oxo-10-(pyridin-2-ylamino)-12-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-14-yl]phenyl]methanimidate
PubChem CID21015634
Molecular FormulaC44H43N5O5
Molecular Weight721.86 g/mol
Exact Mass721.33
IUPAC Namemethyl N-[4,5-dimethoxy-2-[8-oxo-10-(pyridin-2-ylamino)-12-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-14-yl]phenyl]methanimidate
SMILESCO/C=N\c1cc(OC)c(OC)cc1-c1nnc2c3c(c(Nc4ccccn4)cc(Oc4ccc(C(C)(C)CC(C)(C)C)cc4)c13)C(=O)c1ccccc1-2
InChIInChI=1S/C44H43N5O5/c1-43(2,3)24-44(4,5)26-16-18-27(19-17-26)54-35-23-32(47-36-15-11-12-20-45-36)37-39-38(35)41(49-48-40(39)28-13-9-10-14-29(28)42(37)50)30-21-33(52-7)34(53-8)22-31(30)46-25-51-6/h9-23,25H,24H2,1-8H3,(H,45,47)/b46-25-
InChIKeyMBFWBQRRQAYCJC-HSRNTDFQSA-N
XLogP10.48
TPSA117.05 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.86
LogP ≤ 510.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl N-[4,5-dimethoxy-2-[8-oxo-10-(pyridin-2-ylamino)-12-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-14-yl]phenyl]methanimidate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[4,5-dimethoxy-2-[8-oxo-10-(pyridin-2-ylamino)-12-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-14-yl]phenyl]methanimidate?
The IUPAC name of methyl N-[4,5-dimethoxy-2-[8-oxo-10-(pyridin-2-ylamino)-12-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-14-yl]phenyl]methanimidate (CID 21015634) is methyl N-[4,5-dimethoxy-2-[8-oxo-10-(pyridin-2-ylamino)-12-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-14-yl]phenyl]methanimidate.
What is the SMILES notation for methyl N-[4,5-dimethoxy-2-[8-oxo-10-(pyridin-2-ylamino)-12-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-14-yl]phenyl]methanimidate?
The canonical SMILES for methyl N-[4,5-dimethoxy-2-[8-oxo-10-(pyridin-2-ylamino)-12-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-14-yl]phenyl]methanimidate is CO/C=N\c1cc(OC)c(OC)cc1-c1nnc2c3c(c(Nc4ccccn4)cc(Oc4ccc(C(C)(C)CC(C)(C)C)cc4)c13)C(=O)c1ccccc1-2.
What is the InChIKey of methyl N-[4,5-dimethoxy-2-[8-oxo-10-(pyridin-2-ylamino)-12-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-14-yl]phenyl]methanimidate?
The InChIKey is MBFWBQRRQAYCJC-HSRNTDFQSA-N. The full InChI is InChI=1S/C44H43N5O5/c1-43(2,3)24-44(4,5)26-16-18-27(19-17-26)54-35-23-32(47-36-15-11-12-20-45-36)37-39-38(35)41(49-48-40(39)28-13-9-10-14-29(28)42(37)50)30-21-33(52-7)34(53-8)22-31(30)46-25-51-6/h9-23,25H,24H2,1-8H3,(H,45,47)/b46-25-.
What are the key properties of methyl N-[4,5-dimethoxy-2-[8-oxo-10-(pyridin-2-ylamino)-12-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-14-yl]phenyl]methanimidate?
methyl N-[4,5-dimethoxy-2-[8-oxo-10-(pyridin-2-ylamino)-12-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-14-yl]phenyl]methanimidate has a molecular weight of 721.86 g/mol, XLogP of 10.48, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4,5-dimethoxy-2-[8-oxo-10-(pyridin-2-ylamino)-12-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-14-yl]phenyl]methanimidate is sourced from PubChem (CID 21015634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).