4-(2-ethoxyphenyl)imino-N-(2-methoxyphenyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide

C31H31N3O4 — CID 2135738

IUPAC4-(2-ethoxyphenyl)imino-N-(2-methoxyphenyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide
SMILESCCOc1ccccc1/N=c1\oc2c3c4c(cc2cc1C(=O)Nc1ccccc1OC)CCCN4CCC3
InChIInChI=1S/C31H31N3O4/c1-3-37-27-15-7-5-13-25(27)33-31-23(30(35)32-24-12-4-6-14-26(24)36-2)19-21-18-20-10-8-16-34-17-9-11-22(28(20)34)29(21)38-31/h4-7,12-15,18-19H,3,8-11,16-17H2,1-2H3,(H,32,35)/b33-31-
InChIKeyDFXBXMJFRDFJIW-FPODKLOTSA-N
MW509.61 g/mol
LogP6.02
Rot. Bonds6

About 4-(2-ethoxyphenyl)imino-N-(2-methoxyphenyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide

4-(2-ethoxyphenyl)imino-N-(2-methoxyphenyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide (PubChem CID 2135738) has the molecular formula C31H31N3O4 and a molecular weight of 509.61 g/mol. Its IUPAC name is 4-(2-ethoxyphenyl)imino-N-(2-methoxyphenyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide.

Molecular Properties

Compound Name4-(2-ethoxyphenyl)imino-N-(2-methoxyphenyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide
PubChem CID2135738
Molecular FormulaC31H31N3O4
Molecular Weight509.61 g/mol
Exact Mass509.23
IUPAC Name4-(2-ethoxyphenyl)imino-N-(2-methoxyphenyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide
SMILESCCOc1ccccc1/N=c1\oc2c3c4c(cc2cc1C(=O)Nc1ccccc1OC)CCCN4CCC3
InChIInChI=1S/C31H31N3O4/c1-3-37-27-15-7-5-13-25(27)33-31-23(30(35)32-24-12-4-6-14-26(24)36-2)19-21-18-20-10-8-16-34-17-9-11-22(28(20)34)29(21)38-31/h4-7,12-15,18-19H,3,8-11,16-17H2,1-2H3,(H,32,35)/b33-31-
InChIKeyDFXBXMJFRDFJIW-FPODKLOTSA-N
XLogP6.02
TPSA76.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.61
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-(2-ethoxyphenyl)imino-N-(2-methoxyphenyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(2-ethoxyphenyl)imino-N-(2-methoxyphenyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide?
The IUPAC name of 4-(2-ethoxyphenyl)imino-N-(2-methoxyphenyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide (CID 2135738) is 4-(2-ethoxyphenyl)imino-N-(2-methoxyphenyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide.
What is the SMILES notation for 4-(2-ethoxyphenyl)imino-N-(2-methoxyphenyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide?
The canonical SMILES for 4-(2-ethoxyphenyl)imino-N-(2-methoxyphenyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide is CCOc1ccccc1/N=c1\oc2c3c4c(cc2cc1C(=O)Nc1ccccc1OC)CCCN4CCC3.
What is the InChIKey of 4-(2-ethoxyphenyl)imino-N-(2-methoxyphenyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide?
The InChIKey is DFXBXMJFRDFJIW-FPODKLOTSA-N. The full InChI is InChI=1S/C31H31N3O4/c1-3-37-27-15-7-5-13-25(27)33-31-23(30(35)32-24-12-4-6-14-26(24)36-2)19-21-18-20-10-8-16-34-17-9-11-22(28(20)34)29(21)38-31/h4-7,12-15,18-19H,3,8-11,16-17H2,1-2H3,(H,32,35)/b33-31-.
What are the key properties of 4-(2-ethoxyphenyl)imino-N-(2-methoxyphenyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide?
4-(2-ethoxyphenyl)imino-N-(2-methoxyphenyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide has a molecular weight of 509.61 g/mol, XLogP of 6.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethoxyphenyl)imino-N-(2-methoxyphenyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxamide is sourced from PubChem (CID 2135738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).