ethyl 4-[(4-imino-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)amino]benzoate

C25H25N3O4 — CID 20857282

IUPACethyl 4-[(4-imino-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)amino]benzoate
SMILES[H]/N=c1\oc2c3c4c(cc2cc1C(=O)Nc1ccc(C(=O)OCC)cc1)CCCN4CCC3
InChIInChI=1S/C25H25N3O4/c1-2-31-25(30)15-7-9-18(10-8-15)27-24(29)20-14-17-13-16-5-3-11-28-12-4-6-19(21(16)28)22(17)32-23(20)26/h7-10,13-14,26H,2-6,11-12H2,1H3,(H,27,29)/b26-23-
InChIKeyYDBLDQYZQAKPKE-RWEWTDSWSA-N
MW431.49 g/mol
LogP4.04
Rot. Bonds4

About ethyl 4-[(4-imino-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)amino]benzoate

ethyl 4-[(4-imino-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)amino]benzoate (PubChem CID 20857282) has the molecular formula C25H25N3O4 and a molecular weight of 431.49 g/mol. Its IUPAC name is ethyl 4-[(4-imino-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(4-imino-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)amino]benzoate
PubChem CID20857282
Molecular FormulaC25H25N3O4
Molecular Weight431.49 g/mol
Exact Mass431.18
IUPAC Nameethyl 4-[(4-imino-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)amino]benzoate
SMILES[H]/N=c1\oc2c3c4c(cc2cc1C(=O)Nc1ccc(C(=O)OCC)cc1)CCCN4CCC3
InChIInChI=1S/C25H25N3O4/c1-2-31-25(30)15-7-9-18(10-8-15)27-24(29)20-14-17-13-16-5-3-11-28-12-4-6-19(21(16)28)22(17)32-23(20)26/h7-10,13-14,26H,2-6,11-12H2,1H3,(H,27,29)/b26-23-
InChIKeyYDBLDQYZQAKPKE-RWEWTDSWSA-N
XLogP4.04
TPSA95.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[(4-imino-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)amino]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-imino-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)amino]benzoate?
The IUPAC name of ethyl 4-[(4-imino-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)amino]benzoate (CID 20857282) is ethyl 4-[(4-imino-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)amino]benzoate.
What is the SMILES notation for ethyl 4-[(4-imino-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)amino]benzoate?
The canonical SMILES for ethyl 4-[(4-imino-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)amino]benzoate is [H]/N=c1\oc2c3c4c(cc2cc1C(=O)Nc1ccc(C(=O)OCC)cc1)CCCN4CCC3.
What is the InChIKey of ethyl 4-[(4-imino-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)amino]benzoate?
The InChIKey is YDBLDQYZQAKPKE-RWEWTDSWSA-N. The full InChI is InChI=1S/C25H25N3O4/c1-2-31-25(30)15-7-9-18(10-8-15)27-24(29)20-14-17-13-16-5-3-11-28-12-4-6-19(21(16)28)22(17)32-23(20)26/h7-10,13-14,26H,2-6,11-12H2,1H3,(H,27,29)/b26-23-.
What are the key properties of ethyl 4-[(4-imino-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)amino]benzoate?
ethyl 4-[(4-imino-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)amino]benzoate has a molecular weight of 431.49 g/mol, XLogP of 4.04, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-imino-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)amino]benzoate is sourced from PubChem (CID 20857282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).