7-(2,2-dimethylpropyl)-4-[4-(isocyanomethyl)naphthalen-2-yl]quinazoline

C25H23N3 — CID 176812267

IUPAC7-(2,2-dimethylpropyl)-4-[4-(isocyanomethyl)naphthalen-2-yl]quinazoline
SMILES[C-]#[N+]Cc1cc(-c2ncnc3cc(CC(C)(C)C)ccc23)cc2ccccc12
InChIInChI=1S/C25H23N3/c1-25(2,3)14-17-9-10-22-23(11-17)27-16-28-24(22)19-12-18-7-5-6-8-21(18)20(13-19)15-26-4/h5-13,16H,14-15H2,1-3H3
InChIKeyXRJVXGYUZZHJSX-UHFFFAOYSA-N
MW365.48 g/mol
LogP6.46
Rot. Bonds3

About 7-(2,2-dimethylpropyl)-4-[4-(isocyanomethyl)naphthalen-2-yl]quinazoline

7-(2,2-dimethylpropyl)-4-[4-(isocyanomethyl)naphthalen-2-yl]quinazoline (PubChem CID 176812267) has the molecular formula C25H23N3 and a molecular weight of 365.48 g/mol. Its IUPAC name is 7-(2,2-dimethylpropyl)-4-[4-(isocyanomethyl)naphthalen-2-yl]quinazoline.

Molecular Properties

Compound Name7-(2,2-dimethylpropyl)-4-[4-(isocyanomethyl)naphthalen-2-yl]quinazoline
PubChem CID176812267
Molecular FormulaC25H23N3
Molecular Weight365.48 g/mol
Exact Mass365.19
IUPAC Name7-(2,2-dimethylpropyl)-4-[4-(isocyanomethyl)naphthalen-2-yl]quinazoline
SMILES[C-]#[N+]Cc1cc(-c2ncnc3cc(CC(C)(C)C)ccc23)cc2ccccc12
InChIInChI=1S/C25H23N3/c1-25(2,3)14-17-9-10-22-23(11-17)27-16-28-24(22)19-12-18-7-5-6-8-21(18)20(13-19)15-26-4/h5-13,16H,14-15H2,1-3H3
InChIKeyXRJVXGYUZZHJSX-UHFFFAOYSA-N
XLogP6.46
TPSA30.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.48
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

8-(2,2-dimethylpropyl)-4-[4-(2-isocyanopropan-2-yl)naphthalen-2-yl]benzo[h]quinazoline
CID 176812271
[3-[7-(2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]naphthalen-1-yl]-tri(propan-2-yl)silane
CID 176855199
4-(4-tert-butylnaphthalen-2-yl)-7-(2,2-dimethylpropyl)-5,5-dimethyl-[1]benzogermolo[3,2-d]pyrimidine
CID 172528345
17-(2,2-dimethylpropyl)-10-(2-isocyanopropan-2-yl)-12-oxa-22,24-diazahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene
CID 176812249
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;7-(2,2-dimethylpropyl)-4-[4-(2-isocyanopropan-2-yl)-1H-naphthalen-1-id-2-yl]quinazoline;iridium
CID 176812340
4-naphthalen-2-ylquinazoline
CID 58881337
7-naphthalen-1-yl-4-(4-phenylphenyl)quinazoline
CID 159038864
4-(3,5-dimethylphenyl)-8-(2,2-dimethylpropyl)benzo[f]isoquinoline
CID 156787409
4-(4-tert-butylnaphthalen-2-yl)-6-[5-[4-(2,2-dimethylpropyl)phenyl]-2-methylthiophen-3-yl]pyrimidine
CID 156665477
7-(4-tert-butylnaphthalen-2-yl)-4-(2,2-dimethylpropyl)-1,8-phenanthroline
CID 156667246
13,14,18-tris(2,2-dimethylpropyl)-23,25,27-triazaheptacyclo[13.10.2.02,11.04,9.012,27.016,21.022,26]heptacosa-1(25),2,4,6,8,10,12,14,16(21),17,19,22(26),23-tridecaene
CID 177119925
4-(4-tert-butylnaphthalen-2-yl)-2-[4-(2,2-dimethylpropyl)phenyl]-[1,3]tellurazolo[5,4-c]pyridine
CID 164733300

Frequently Asked Questions

What is the IUPAC name of 7-(2,2-dimethylpropyl)-4-[4-(isocyanomethyl)naphthalen-2-yl]quinazoline?
The IUPAC name of 7-(2,2-dimethylpropyl)-4-[4-(isocyanomethyl)naphthalen-2-yl]quinazoline (CID 176812267) is 7-(2,2-dimethylpropyl)-4-[4-(isocyanomethyl)naphthalen-2-yl]quinazoline.
What is the SMILES notation for 7-(2,2-dimethylpropyl)-4-[4-(isocyanomethyl)naphthalen-2-yl]quinazoline?
The canonical SMILES for 7-(2,2-dimethylpropyl)-4-[4-(isocyanomethyl)naphthalen-2-yl]quinazoline is [C-]#[N+]Cc1cc(-c2ncnc3cc(CC(C)(C)C)ccc23)cc2ccccc12.
What is the InChIKey of 7-(2,2-dimethylpropyl)-4-[4-(isocyanomethyl)naphthalen-2-yl]quinazoline?
The InChIKey is XRJVXGYUZZHJSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3/c1-25(2,3)14-17-9-10-22-23(11-17)27-16-28-24(22)19-12-18-7-5-6-8-21(18)20(13-19)15-26-4/h5-13,16H,14-15H2,1-3H3.
What are the key properties of 7-(2,2-dimethylpropyl)-4-[4-(isocyanomethyl)naphthalen-2-yl]quinazoline?
7-(2,2-dimethylpropyl)-4-[4-(isocyanomethyl)naphthalen-2-yl]quinazoline has a molecular weight of 365.48 g/mol, XLogP of 6.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,2-dimethylpropyl)-4-[4-(isocyanomethyl)naphthalen-2-yl]quinazoline is sourced from PubChem (CID 176812267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).