6-(1-isocyano-3-phenylmethoxycyclobutyl)-1-(2-methylpyrimidin-4-yl)-3,4-dihydro-2H-1,5-naphthyridine

C25H25N5O — CID 159562541

IUPAC6-(1-isocyano-3-phenylmethoxycyclobutyl)-1-(2-methylpyrimidin-4-yl)-3,4-dihydro-2H-1,5-naphthyridine
SMILES[C-]#[N+]C1(c2ccc3c(n2)CCCN3c2ccnc(C)n2)CC(OCc2ccccc2)C1
InChIInChI=1S/C25H25N5O/c1-18-27-13-12-24(28-18)30-14-6-9-21-22(30)10-11-23(29-21)25(26-2)15-20(16-25)31-17-19-7-4-3-5-8-19/h3-5,7-8,10-13,20H,6,9,14-17H2,1H3
InChIKeyMBECMAOIKQNHIE-UHFFFAOYSA-N
MW411.51 g/mol
LogP4.76
Rot. Bonds5

About 6-(1-isocyano-3-phenylmethoxycyclobutyl)-1-(2-methylpyrimidin-4-yl)-3,4-dihydro-2H-1,5-naphthyridine

6-(1-isocyano-3-phenylmethoxycyclobutyl)-1-(2-methylpyrimidin-4-yl)-3,4-dihydro-2H-1,5-naphthyridine (PubChem CID 159562541) has the molecular formula C25H25N5O and a molecular weight of 411.51 g/mol. Its IUPAC name is 6-(1-isocyano-3-phenylmethoxycyclobutyl)-1-(2-methylpyrimidin-4-yl)-3,4-dihydro-2H-1,5-naphthyridine.

Molecular Properties

Compound Name6-(1-isocyano-3-phenylmethoxycyclobutyl)-1-(2-methylpyrimidin-4-yl)-3,4-dihydro-2H-1,5-naphthyridine
PubChem CID159562541
Molecular FormulaC25H25N5O
Molecular Weight411.51 g/mol
Exact Mass411.21
IUPAC Name6-(1-isocyano-3-phenylmethoxycyclobutyl)-1-(2-methylpyrimidin-4-yl)-3,4-dihydro-2H-1,5-naphthyridine
SMILES[C-]#[N+]C1(c2ccc3c(n2)CCCN3c2ccnc(C)n2)CC(OCc2ccccc2)C1
InChIInChI=1S/C25H25N5O/c1-18-27-13-12-24(28-18)30-14-6-9-21-22(30)10-11-23(29-21)25(26-2)15-20(16-25)31-17-19-7-4-3-5-8-19/h3-5,7-8,10-13,20H,6,9,14-17H2,1H3
InChIKeyMBECMAOIKQNHIE-UHFFFAOYSA-N
XLogP4.76
TPSA55.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[5-(2-methylpyrimidin-4-yl)-7,8-dihydro-6H-1,5-naphthyridin-2-yl]-3-phenylmethoxycyclobutane-1-carbaldehyde
CID 142580119
tert-butyl 6-(1-isocyano-3-phenylmethoxycyclobutyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
CID 159562542
1-[3,3-difluoro-1-[5-(2-methylpyrimidin-4-yl)-7,8-dihydro-6H-1,5-naphthyridin-2-yl]cyclobutyl]-2-(4-fluorophenyl)ethanone
CID 159186779
6-(1-cyano-3-phenylmethoxycyclobutyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylic acid
CID 155093238
4-fluoro-N-[1-[5-(2-methylpyrimidin-4-yl)-7,8-dihydro-6H-1,5-naphthyridin-2-yl]cyclopropyl]benzamide
CID 142580242
ethane;4-fluoro-N-[1-[5-(2-methylpyrimidin-4-yl)-7,8-dihydro-6H-1,5-naphthyridin-2-yl]cyclopropyl]benzamide
CID 142580241
2-[5-[5-(2-methylpyrimidin-4-yl)-7,8-dihydro-6H-1,5-naphthyridin-2-yl]spiro[2.3]hexan-5-yl]-3H-benzimidazole-5-carbonitrile
CID 167649569
N-(4-fluorophenyl)-5-[5-(2-methylpyrimidin-4-yl)-7,8-dihydro-6H-1,5-naphthyridin-2-yl]spiro[2.3]hexane-5-carboxamide
CID 142580291
2-[1-[5-(2-methylpyrimidin-4-yl)-7,8-dihydro-6H-1,5-naphthyridin-2-yl]cyclobutyl]-3H-benzimidazole-5-carbonitrile
CID 164830715
3-phenylmethoxy-1-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)cyclobutane-1-carbonitrile
CID 155093179
2-methyl-6-(3-phenylmethoxypiperidin-1-yl)pyrimidin-4-amine
CID 72915583
3-phenylmethoxycyclobutane-1,1-diol
CID 170382479

Frequently Asked Questions

What is the IUPAC name of 6-(1-isocyano-3-phenylmethoxycyclobutyl)-1-(2-methylpyrimidin-4-yl)-3,4-dihydro-2H-1,5-naphthyridine?
The IUPAC name of 6-(1-isocyano-3-phenylmethoxycyclobutyl)-1-(2-methylpyrimidin-4-yl)-3,4-dihydro-2H-1,5-naphthyridine (CID 159562541) is 6-(1-isocyano-3-phenylmethoxycyclobutyl)-1-(2-methylpyrimidin-4-yl)-3,4-dihydro-2H-1,5-naphthyridine.
What is the SMILES notation for 6-(1-isocyano-3-phenylmethoxycyclobutyl)-1-(2-methylpyrimidin-4-yl)-3,4-dihydro-2H-1,5-naphthyridine?
The canonical SMILES for 6-(1-isocyano-3-phenylmethoxycyclobutyl)-1-(2-methylpyrimidin-4-yl)-3,4-dihydro-2H-1,5-naphthyridine is [C-]#[N+]C1(c2ccc3c(n2)CCCN3c2ccnc(C)n2)CC(OCc2ccccc2)C1.
What is the InChIKey of 6-(1-isocyano-3-phenylmethoxycyclobutyl)-1-(2-methylpyrimidin-4-yl)-3,4-dihydro-2H-1,5-naphthyridine?
The InChIKey is MBECMAOIKQNHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O/c1-18-27-13-12-24(28-18)30-14-6-9-21-22(30)10-11-23(29-21)25(26-2)15-20(16-25)31-17-19-7-4-3-5-8-19/h3-5,7-8,10-13,20H,6,9,14-17H2,1H3.
What are the key properties of 6-(1-isocyano-3-phenylmethoxycyclobutyl)-1-(2-methylpyrimidin-4-yl)-3,4-dihydro-2H-1,5-naphthyridine?
6-(1-isocyano-3-phenylmethoxycyclobutyl)-1-(2-methylpyrimidin-4-yl)-3,4-dihydro-2H-1,5-naphthyridine has a molecular weight of 411.51 g/mol, XLogP of 4.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-isocyano-3-phenylmethoxycyclobutyl)-1-(2-methylpyrimidin-4-yl)-3,4-dihydro-2H-1,5-naphthyridine is sourced from PubChem (CID 159562541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).