methyl N-[9-(4-hydroxy-3-methoxyphenyl)-8,13,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,4,6,10(17),11,14-heptaen-15-yl]carbamate

C22H19N5O4 — CID 136645606

IUPACmethyl N-[9-(4-hydroxy-3-methoxyphenyl)-8,13,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,4,6,10(17),11,14-heptaen-15-yl]carbamate
SMILESCOC(=O)Nc1nc2c3c(ccn3n1)C(c1ccc(O)c(OC)c1)Nc1ccccc1-2
InChIInChI=1S/C22H19N5O4/c1-30-17-11-12(7-8-16(17)28)18-14-9-10-27-20(14)19(13-5-3-4-6-15(13)23-18)24-21(26-27)25-22(29)31-2/h3-11,18,23,28H,1-2H3,(H,25,26,29)
InChIKeyDFIHTYFEBQQVGA-UHFFFAOYSA-N
MW417.43 g/mol
LogP3.80
Rot. Bonds3

About methyl N-[9-(4-hydroxy-3-methoxyphenyl)-8,13,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,4,6,10(17),11,14-heptaen-15-yl]carbamate

methyl N-[9-(4-hydroxy-3-methoxyphenyl)-8,13,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,4,6,10(17),11,14-heptaen-15-yl]carbamate (PubChem CID 136645606) has the molecular formula C22H19N5O4 and a molecular weight of 417.43 g/mol. Its IUPAC name is methyl N-[9-(4-hydroxy-3-methoxyphenyl)-8,13,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,4,6,10(17),11,14-heptaen-15-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[9-(4-hydroxy-3-methoxyphenyl)-8,13,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,4,6,10(17),11,14-heptaen-15-yl]carbamate
PubChem CID136645606
Molecular FormulaC22H19N5O4
Molecular Weight417.43 g/mol
Exact Mass417.14
IUPAC Namemethyl N-[9-(4-hydroxy-3-methoxyphenyl)-8,13,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,4,6,10(17),11,14-heptaen-15-yl]carbamate
SMILESCOC(=O)Nc1nc2c3c(ccn3n1)C(c1ccc(O)c(OC)c1)Nc1ccccc1-2
InChIInChI=1S/C22H19N5O4/c1-30-17-11-12(7-8-16(17)28)18-14-9-10-27-20(14)19(13-5-3-4-6-15(13)23-18)24-21(26-27)25-22(29)31-2/h3-11,18,23,28H,1-2H3,(H,25,26,29)
InChIKeyDFIHTYFEBQQVGA-UHFFFAOYSA-N
XLogP3.80
TPSA110.01 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze methyl N-[9-(4-hydroxy-3-methoxyphenyl)-8,13,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,4,6,10(17),11,14-heptaen-15-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[9-(4-hydroxy-3-methoxyphenyl)-8,13,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,4,6,10(17),11,14-heptaen-15-yl]carbamate?
The IUPAC name of methyl N-[9-(4-hydroxy-3-methoxyphenyl)-8,13,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,4,6,10(17),11,14-heptaen-15-yl]carbamate (CID 136645606) is methyl N-[9-(4-hydroxy-3-methoxyphenyl)-8,13,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,4,6,10(17),11,14-heptaen-15-yl]carbamate.
What is the SMILES notation for methyl N-[9-(4-hydroxy-3-methoxyphenyl)-8,13,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,4,6,10(17),11,14-heptaen-15-yl]carbamate?
The canonical SMILES for methyl N-[9-(4-hydroxy-3-methoxyphenyl)-8,13,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,4,6,10(17),11,14-heptaen-15-yl]carbamate is COC(=O)Nc1nc2c3c(ccn3n1)C(c1ccc(O)c(OC)c1)Nc1ccccc1-2.
What is the InChIKey of methyl N-[9-(4-hydroxy-3-methoxyphenyl)-8,13,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,4,6,10(17),11,14-heptaen-15-yl]carbamate?
The InChIKey is DFIHTYFEBQQVGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O4/c1-30-17-11-12(7-8-16(17)28)18-14-9-10-27-20(14)19(13-5-3-4-6-15(13)23-18)24-21(26-27)25-22(29)31-2/h3-11,18,23,28H,1-2H3,(H,25,26,29).
What are the key properties of methyl N-[9-(4-hydroxy-3-methoxyphenyl)-8,13,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,4,6,10(17),11,14-heptaen-15-yl]carbamate?
methyl N-[9-(4-hydroxy-3-methoxyphenyl)-8,13,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,4,6,10(17),11,14-heptaen-15-yl]carbamate has a molecular weight of 417.43 g/mol, XLogP of 3.80, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[9-(4-hydroxy-3-methoxyphenyl)-8,13,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,4,6,10(17),11,14-heptaen-15-yl]carbamate is sourced from PubChem (CID 136645606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).