tert-butyl 6-(1-isocyano-3-phenylmethoxycyclobutyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate

C25H29N3O3 — CID 159562542

IUPACtert-butyl 6-(1-isocyano-3-phenylmethoxycyclobutyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
SMILES[C-]#[N+]C1(c2ccc3c(n2)CCCN3C(=O)OC(C)(C)C)CC(OCc2ccccc2)C1
InChIInChI=1S/C25H29N3O3/c1-24(2,3)31-23(29)28-14-8-11-20-21(28)12-13-22(27-20)25(26-4)15-19(16-25)30-17-18-9-6-5-7-10-18/h5-7,9-10,12-13,19H,8,11,14-17H2,1-3H3
InChIKeyARYUGGKKRSNONZ-UHFFFAOYSA-N
MW419.53 g/mol
LogP5.26
Rot. Bonds4

About tert-butyl 6-(1-isocyano-3-phenylmethoxycyclobutyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate

tert-butyl 6-(1-isocyano-3-phenylmethoxycyclobutyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate (PubChem CID 159562542) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is tert-butyl 6-(1-isocyano-3-phenylmethoxycyclobutyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(1-isocyano-3-phenylmethoxycyclobutyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
PubChem CID159562542
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Nametert-butyl 6-(1-isocyano-3-phenylmethoxycyclobutyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
SMILES[C-]#[N+]C1(c2ccc3c(n2)CCCN3C(=O)OC(C)(C)C)CC(OCc2ccccc2)C1
InChIInChI=1S/C25H29N3O3/c1-24(2,3)31-23(29)28-14-8-11-20-21(28)12-13-22(27-20)25(26-4)15-19(16-25)30-17-18-9-6-5-7-10-18/h5-7,9-10,12-13,19H,8,11,14-17H2,1-3H3
InChIKeyARYUGGKKRSNONZ-UHFFFAOYSA-N
XLogP5.26
TPSA56.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.53
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 6-(1-isocyano-3-phenylmethoxycyclobutyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate with MolForge

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Related Compounds

6-(1-isocyano-3-phenylmethoxycyclobutyl)-1-(2-methylpyrimidin-4-yl)-3,4-dihydro-2H-1,5-naphthyridine
CID 159562541
6-(1-cyano-3-phenylmethoxycyclobutyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylic acid
CID 155093238
1-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydropyrrolo[3,2-b]pyridin-5-yl]cyclobutane-1-carboxylic acid
CID 155093194
2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]propanedioic acid
CID 155390785
tert-butyl 5-(1-cyanocyclobutyl)-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate
CID 142580277
tert-butyl 6-[3-[(4-fluorophenyl)carbamoyl]oxetan-3-yl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
CID 155093209
(4R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid
CID 171098258
tert-butyl 6-[4-(4-fluorophenyl)-2-methyl-3-oxobutan-2-yl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
CID 159885373
tert-butyl 6-[1-(6-cyano-1H-benzimidazol-2-yl)cyclopropyl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
CID 155390611
tert-butyl (2S,4S)-2-acetyl-4-phenylmethoxypyrrolidine-1-carboxylate
CID 170193477
tert-butyl 2-(hydroxymethyl)-4-phenylmethoxypyrrolidine-1-carboxylate
CID 14821718
tert-butyl (2S,4S)-2-benzyl-2-(hydroxymethyl)-4-phenylmethoxypyrrolidine-1-carboxylate
CID 155391049

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(1-isocyano-3-phenylmethoxycyclobutyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
The IUPAC name of tert-butyl 6-(1-isocyano-3-phenylmethoxycyclobutyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate (CID 159562542) is tert-butyl 6-(1-isocyano-3-phenylmethoxycyclobutyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 6-(1-isocyano-3-phenylmethoxycyclobutyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
The canonical SMILES for tert-butyl 6-(1-isocyano-3-phenylmethoxycyclobutyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate is [C-]#[N+]C1(c2ccc3c(n2)CCCN3C(=O)OC(C)(C)C)CC(OCc2ccccc2)C1.
What is the InChIKey of tert-butyl 6-(1-isocyano-3-phenylmethoxycyclobutyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
The InChIKey is ARYUGGKKRSNONZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-24(2,3)31-23(29)28-14-8-11-20-21(28)12-13-22(27-20)25(26-4)15-19(16-25)30-17-18-9-6-5-7-10-18/h5-7,9-10,12-13,19H,8,11,14-17H2,1-3H3.
What are the key properties of tert-butyl 6-(1-isocyano-3-phenylmethoxycyclobutyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
tert-butyl 6-(1-isocyano-3-phenylmethoxycyclobutyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate has a molecular weight of 419.53 g/mol, XLogP of 5.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(1-isocyano-3-phenylmethoxycyclobutyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate is sourced from PubChem (CID 159562542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).