tert-butyl 7-[(Z)-9-ethoxy-9-oxo-7-(6-phenylmethoxy-3-pyridinyl)non-7-enyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate

C36H45N3O5 — CID 154643237

IUPACtert-butyl 7-[(Z)-9-ethoxy-9-oxo-7-(6-phenylmethoxy-3-pyridinyl)non-7-enyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
SMILESCCOC(=O)/C=C(/CCCCCCc1ccc2c(n1)N(C(=O)OC(C)(C)C)CCC2)c1ccc(OCc2ccccc2)nc1
InChIInChI=1S/C36H45N3O5/c1-5-42-33(40)24-29(30-20-22-32(37-25-30)43-26-27-14-9-8-10-15-27)16-11-6-7-12-18-31-21-19-28-17-13-23-39(34(28)38-31)35(41)44-36(2,3)4/h8-10,14-15,19-22,24-25H,5-7,11-13,16-18,23,26H2,1-4H3/b29-24-
InChIKeyWTMRDSKMEUTTSR-OLFWJLLRSA-N
MW599.77 g/mol
LogP7.88
Rot. Bonds13

About tert-butyl 7-[(Z)-9-ethoxy-9-oxo-7-(6-phenylmethoxy-3-pyridinyl)non-7-enyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate

tert-butyl 7-[(Z)-9-ethoxy-9-oxo-7-(6-phenylmethoxy-3-pyridinyl)non-7-enyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate (PubChem CID 154643237) has the molecular formula C36H45N3O5 and a molecular weight of 599.77 g/mol. Its IUPAC name is tert-butyl 7-[(Z)-9-ethoxy-9-oxo-7-(6-phenylmethoxy-3-pyridinyl)non-7-enyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[(Z)-9-ethoxy-9-oxo-7-(6-phenylmethoxy-3-pyridinyl)non-7-enyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
PubChem CID154643237
Molecular FormulaC36H45N3O5
Molecular Weight599.77 g/mol
Exact Mass599.34
IUPAC Nametert-butyl 7-[(Z)-9-ethoxy-9-oxo-7-(6-phenylmethoxy-3-pyridinyl)non-7-enyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
SMILESCCOC(=O)/C=C(/CCCCCCc1ccc2c(n1)N(C(=O)OC(C)(C)C)CCC2)c1ccc(OCc2ccccc2)nc1
InChIInChI=1S/C36H45N3O5/c1-5-42-33(40)24-29(30-20-22-32(37-25-30)43-26-27-14-9-8-10-15-27)16-11-6-7-12-18-31-21-19-28-17-13-23-39(34(28)38-31)35(41)44-36(2,3)4/h8-10,14-15,19-22,24-25H,5-7,11-13,16-18,23,26H2,1-4H3/b29-24-
InChIKeyWTMRDSKMEUTTSR-OLFWJLLRSA-N
XLogP7.88
TPSA90.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.77
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[(Z)-9-ethoxy-9-oxo-7-(6-phenylmethoxy-3-pyridinyl)non-7-enyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?
The IUPAC name of tert-butyl 7-[(Z)-9-ethoxy-9-oxo-7-(6-phenylmethoxy-3-pyridinyl)non-7-enyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate (CID 154643237) is tert-butyl 7-[(Z)-9-ethoxy-9-oxo-7-(6-phenylmethoxy-3-pyridinyl)non-7-enyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 7-[(Z)-9-ethoxy-9-oxo-7-(6-phenylmethoxy-3-pyridinyl)non-7-enyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?
The canonical SMILES for tert-butyl 7-[(Z)-9-ethoxy-9-oxo-7-(6-phenylmethoxy-3-pyridinyl)non-7-enyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate is CCOC(=O)/C=C(/CCCCCCc1ccc2c(n1)N(C(=O)OC(C)(C)C)CCC2)c1ccc(OCc2ccccc2)nc1.
What is the InChIKey of tert-butyl 7-[(Z)-9-ethoxy-9-oxo-7-(6-phenylmethoxy-3-pyridinyl)non-7-enyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?
The InChIKey is WTMRDSKMEUTTSR-OLFWJLLRSA-N. The full InChI is InChI=1S/C36H45N3O5/c1-5-42-33(40)24-29(30-20-22-32(37-25-30)43-26-27-14-9-8-10-15-27)16-11-6-7-12-18-31-21-19-28-17-13-23-39(34(28)38-31)35(41)44-36(2,3)4/h8-10,14-15,19-22,24-25H,5-7,11-13,16-18,23,26H2,1-4H3/b29-24-.
What are the key properties of tert-butyl 7-[(Z)-9-ethoxy-9-oxo-7-(6-phenylmethoxy-3-pyridinyl)non-7-enyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?
tert-butyl 7-[(Z)-9-ethoxy-9-oxo-7-(6-phenylmethoxy-3-pyridinyl)non-7-enyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate has a molecular weight of 599.77 g/mol, XLogP of 7.88, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[(Z)-9-ethoxy-9-oxo-7-(6-phenylmethoxy-3-pyridinyl)non-7-enyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate is sourced from PubChem (CID 154643237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).