tert-butyl 7-[7-oxo-7-(6-phenylmethoxy-3-pyridinyl)heptyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate

C32H39N3O4 — CID 154643207

IUPACtert-butyl 7-[7-oxo-7-(6-phenylmethoxy-3-pyridinyl)heptyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCc2ccc(CCCCCCC(=O)c3ccc(OCc4ccccc4)nc3)nc21
InChIInChI=1S/C32H39N3O4/c1-32(2,3)39-31(37)35-21-11-14-25-17-19-27(34-30(25)35)15-9-4-5-10-16-28(36)26-18-20-29(33-22-26)38-23-24-12-7-6-8-13-24/h6-8,12-13,17-20,22H,4-5,9-11,14-16,21,23H2,1-3H3
InChIKeyPCKZURAGFPWWLV-UHFFFAOYSA-N
MW529.68 g/mol
LogP7.12
Rot. Bonds11

About tert-butyl 7-[7-oxo-7-(6-phenylmethoxy-3-pyridinyl)heptyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate

tert-butyl 7-[7-oxo-7-(6-phenylmethoxy-3-pyridinyl)heptyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate (PubChem CID 154643207) has the molecular formula C32H39N3O4 and a molecular weight of 529.68 g/mol. Its IUPAC name is tert-butyl 7-[7-oxo-7-(6-phenylmethoxy-3-pyridinyl)heptyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[7-oxo-7-(6-phenylmethoxy-3-pyridinyl)heptyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
PubChem CID154643207
Molecular FormulaC32H39N3O4
Molecular Weight529.68 g/mol
Exact Mass529.29
IUPAC Nametert-butyl 7-[7-oxo-7-(6-phenylmethoxy-3-pyridinyl)heptyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCc2ccc(CCCCCCC(=O)c3ccc(OCc4ccccc4)nc3)nc21
InChIInChI=1S/C32H39N3O4/c1-32(2,3)39-31(37)35-21-11-14-25-17-19-27(34-30(25)35)15-9-4-5-10-16-28(36)26-18-20-29(33-22-26)38-23-24-12-7-6-8-13-24/h6-8,12-13,17-20,22H,4-5,9-11,14-16,21,23H2,1-3H3
InChIKeyPCKZURAGFPWWLV-UHFFFAOYSA-N
XLogP7.12
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.68
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[7-oxo-7-(6-phenylmethoxy-3-pyridinyl)heptyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?
The IUPAC name of tert-butyl 7-[7-oxo-7-(6-phenylmethoxy-3-pyridinyl)heptyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate (CID 154643207) is tert-butyl 7-[7-oxo-7-(6-phenylmethoxy-3-pyridinyl)heptyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 7-[7-oxo-7-(6-phenylmethoxy-3-pyridinyl)heptyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?
The canonical SMILES for tert-butyl 7-[7-oxo-7-(6-phenylmethoxy-3-pyridinyl)heptyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate is CC(C)(C)OC(=O)N1CCCc2ccc(CCCCCCC(=O)c3ccc(OCc4ccccc4)nc3)nc21.
What is the InChIKey of tert-butyl 7-[7-oxo-7-(6-phenylmethoxy-3-pyridinyl)heptyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?
The InChIKey is PCKZURAGFPWWLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O4/c1-32(2,3)39-31(37)35-21-11-14-25-17-19-27(34-30(25)35)15-9-4-5-10-16-28(36)26-18-20-29(33-22-26)38-23-24-12-7-6-8-13-24/h6-8,12-13,17-20,22H,4-5,9-11,14-16,21,23H2,1-3H3.
What are the key properties of tert-butyl 7-[7-oxo-7-(6-phenylmethoxy-3-pyridinyl)heptyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?
tert-butyl 7-[7-oxo-7-(6-phenylmethoxy-3-pyridinyl)heptyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate has a molecular weight of 529.68 g/mol, XLogP of 7.12, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[7-oxo-7-(6-phenylmethoxy-3-pyridinyl)heptyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate is sourced from PubChem (CID 154643207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).