methyl N-[9-(3,4-dihydroxyphenyl)-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

C21H17N5O4 — CID 136645548

IUPACmethyl N-[9-(3,4-dihydroxyphenyl)-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(O)c1)Nc1ccccc1-2
InChIInChI=1S/C21H17N5O4/c1-30-21(29)24-20-23-18-12-4-2-3-5-14(12)22-17(11-6-7-15(27)16(28)10-11)13-8-9-26(25-20)19(13)18/h2-10,17,22,27-28H,1H3,(H,24,25,29)
InChIKeyLBQGPMDPTZFQEK-UHFFFAOYSA-N
MW403.40 g/mol
LogP3.50
Rot. Bonds2

About methyl N-[9-(3,4-dihydroxyphenyl)-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-(3,4-dihydroxyphenyl)-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 136645548) has the molecular formula C21H17N5O4 and a molecular weight of 403.40 g/mol. Its IUPAC name is methyl N-[9-(3,4-dihydroxyphenyl)-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-(3,4-dihydroxyphenyl)-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 CID136645548
Molecular FormulaC21H17N5O4
Molecular Weight403.40 g/mol
Exact Mass403.13
IUPAC Namemethyl N-[9-(3,4-dihydroxyphenyl)-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(O)c1)Nc1ccccc1-2
InChIInChI=1S/C21H17N5O4/c1-30-21(29)24-20-23-18-12-4-2-3-5-14(12)22-17(11-6-7-15(27)16(28)10-11)13-8-9-26(25-20)19(13)18/h2-10,17,22,27-28H,1H3,(H,24,25,29)
InChIKeyLBQGPMDPTZFQEK-UHFFFAOYSA-N
XLogP3.50
TPSA121.01 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 53.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze methyl N-[9-(3,4-dihydroxyphenyl)-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-(3,4-dihydroxyphenyl)-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-(3,4-dihydroxyphenyl)-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 136645548) is methyl N-[9-(3,4-dihydroxyphenyl)-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-(3,4-dihydroxyphenyl)-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-(3,4-dihydroxyphenyl)-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(O)c1)Nc1ccccc1-2.
What is the InChIKey of methyl N-[9-(3,4-dihydroxyphenyl)-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 LBQGPMDPTZFQEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O4/c1-30-21(29)24-20-23-18-12-4-2-3-5-14(12)22-17(11-6-7-15(27)16(28)10-11)13-8-9-26(25-20)19(13)18/h2-10,17,22,27-28H,1H3,(H,24,25,29).
What are the key properties of methyl N-[9-(3,4-dihydroxyphenyl)-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-(3,4-dihydroxyphenyl)-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 403.40 g/mol, XLogP of 3.50, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[9-(3,4-dihydroxyphenyl)-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 136645548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).