tert-butyl 7-[2-[4-[[(Z)-1-(1,3-benzodioxol-5-yl)-3-ethoxy-3-oxoprop-1-enyl]-formylamino]-3-nitrophenoxy]ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate

C34H36N4O10 — CID 11513063

IUPACtert-butyl 7-[2-[4-[[(Z)-1-(1,3-benzodioxol-5-yl)-3-ethoxy-3-oxoprop-1-enyl]-formylamino]-3-nitrophenoxy]ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
SMILESCCOC(=O)/C=C(/c1ccc2c(c1)OCO2)N(C=O)c1ccc(OCCc2ccc3c(n2)N(C(=O)OC(C)(C)C)CCC3)cc1[N+](=O)[O-]
InChIInChI=1S/C34H36N4O10/c1-5-44-31(40)19-27(23-9-13-29-30(17-23)47-21-46-29)37(20-39)26-12-11-25(18-28(26)38(42)43)45-16-14-24-10-8-22-7-6-15-36(32(22)35-24)33(41)48-34(2,3)4/h8-13,17-20H,5-7,14-16,21H2,1-4H3/b27-19-
InChIKeyJANWQOFNWOYFKL-DIBXZPPDSA-N
MW660.68 g/mol
LogP5.59
Rot. Bonds11

About tert-butyl 7-[2-[4-[[(Z)-1-(1,3-benzodioxol-5-yl)-3-ethoxy-3-oxoprop-1-enyl]-formylamino]-3-nitrophenoxy]ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate

tert-butyl 7-[2-[4-[[(Z)-1-(1,3-benzodioxol-5-yl)-3-ethoxy-3-oxoprop-1-enyl]-formylamino]-3-nitrophenoxy]ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate (PubChem CID 11513063) has the molecular formula C34H36N4O10 and a molecular weight of 660.68 g/mol. Its IUPAC name is tert-butyl 7-[2-[4-[[(Z)-1-(1,3-benzodioxol-5-yl)-3-ethoxy-3-oxoprop-1-enyl]-formylamino]-3-nitrophenoxy]ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[2-[4-[[(Z)-1-(1,3-benzodioxol-5-yl)-3-ethoxy-3-oxoprop-1-enyl]-formylamino]-3-nitrophenoxy]ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
PubChem CID11513063
Molecular FormulaC34H36N4O10
Molecular Weight660.68 g/mol
Exact Mass660.24
IUPAC Nametert-butyl 7-[2-[4-[[(Z)-1-(1,3-benzodioxol-5-yl)-3-ethoxy-3-oxoprop-1-enyl]-formylamino]-3-nitrophenoxy]ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
SMILESCCOC(=O)/C=C(/c1ccc2c(c1)OCO2)N(C=O)c1ccc(OCCc2ccc3c(n2)N(C(=O)OC(C)(C)C)CCC3)cc1[N+](=O)[O-]
InChIInChI=1S/C34H36N4O10/c1-5-44-31(40)19-27(23-9-13-29-30(17-23)47-21-46-29)37(20-39)26-12-11-25(18-28(26)38(42)43)45-16-14-24-10-8-22-7-6-15-36(32(22)35-24)33(41)48-34(2,3)4/h8-13,17-20H,5-7,14-16,21H2,1-4H3/b27-19-
InChIKeyJANWQOFNWOYFKL-DIBXZPPDSA-N
XLogP5.59
TPSA159.87 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500660.68
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[2-[4-[[(Z)-1-(1,3-benzodioxol-5-yl)-3-ethoxy-3-oxoprop-1-enyl]-formylamino]-3-nitrophenoxy]ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?
The IUPAC name of tert-butyl 7-[2-[4-[[(Z)-1-(1,3-benzodioxol-5-yl)-3-ethoxy-3-oxoprop-1-enyl]-formylamino]-3-nitrophenoxy]ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate (CID 11513063) is tert-butyl 7-[2-[4-[[(Z)-1-(1,3-benzodioxol-5-yl)-3-ethoxy-3-oxoprop-1-enyl]-formylamino]-3-nitrophenoxy]ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 7-[2-[4-[[(Z)-1-(1,3-benzodioxol-5-yl)-3-ethoxy-3-oxoprop-1-enyl]-formylamino]-3-nitrophenoxy]ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?
The canonical SMILES for tert-butyl 7-[2-[4-[[(Z)-1-(1,3-benzodioxol-5-yl)-3-ethoxy-3-oxoprop-1-enyl]-formylamino]-3-nitrophenoxy]ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate is CCOC(=O)/C=C(/c1ccc2c(c1)OCO2)N(C=O)c1ccc(OCCc2ccc3c(n2)N(C(=O)OC(C)(C)C)CCC3)cc1[N+](=O)[O-].
What is the InChIKey of tert-butyl 7-[2-[4-[[(Z)-1-(1,3-benzodioxol-5-yl)-3-ethoxy-3-oxoprop-1-enyl]-formylamino]-3-nitrophenoxy]ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?
The InChIKey is JANWQOFNWOYFKL-DIBXZPPDSA-N. The full InChI is InChI=1S/C34H36N4O10/c1-5-44-31(40)19-27(23-9-13-29-30(17-23)47-21-46-29)37(20-39)26-12-11-25(18-28(26)38(42)43)45-16-14-24-10-8-22-7-6-15-36(32(22)35-24)33(41)48-34(2,3)4/h8-13,17-20H,5-7,14-16,21H2,1-4H3/b27-19-.
What are the key properties of tert-butyl 7-[2-[4-[[(Z)-1-(1,3-benzodioxol-5-yl)-3-ethoxy-3-oxoprop-1-enyl]-formylamino]-3-nitrophenoxy]ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?
tert-butyl 7-[2-[4-[[(Z)-1-(1,3-benzodioxol-5-yl)-3-ethoxy-3-oxoprop-1-enyl]-formylamino]-3-nitrophenoxy]ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate has a molecular weight of 660.68 g/mol, XLogP of 5.59, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[2-[4-[[(Z)-1-(1,3-benzodioxol-5-yl)-3-ethoxy-3-oxoprop-1-enyl]-formylamino]-3-nitrophenoxy]ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate is sourced from PubChem (CID 11513063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).