tert-butyl 6-(3-isocyanophenyl)-4-oxospiro[3H-chromene-2,3'-piperidine]-1'-carboxylate

C25H26N2O4 — CID 58423785

IUPACtert-butyl 6-(3-isocyanophenyl)-4-oxospiro[3H-chromene-2,3'-piperidine]-1'-carboxylate
SMILES[C-]#[N+]c1cccc(-c2ccc3c(c2)C(=O)CC2(CCCN(C(=O)OC(C)(C)C)C2)O3)c1
InChIInChI=1S/C25H26N2O4/c1-24(2,3)31-23(29)27-12-6-11-25(16-27)15-21(28)20-14-18(9-10-22(20)30-25)17-7-5-8-19(13-17)26-4/h5,7-10,13-14H,6,11-12,15-16H2,1-3H3
InChIKeySWXSAKSJYJDELF-UHFFFAOYSA-N
MW418.49 g/mol
LogP5.64
Rot. Bonds1

About tert-butyl 6-(3-isocyanophenyl)-4-oxospiro[3H-chromene-2,3'-piperidine]-1'-carboxylate

tert-butyl 6-(3-isocyanophenyl)-4-oxospiro[3H-chromene-2,3'-piperidine]-1'-carboxylate (PubChem CID 58423785) has the molecular formula C25H26N2O4 and a molecular weight of 418.49 g/mol. Its IUPAC name is tert-butyl 6-(3-isocyanophenyl)-4-oxospiro[3H-chromene-2,3'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(3-isocyanophenyl)-4-oxospiro[3H-chromene-2,3'-piperidine]-1'-carboxylate
PubChem CID58423785
Molecular FormulaC25H26N2O4
Molecular Weight418.49 g/mol
Exact Mass418.19
IUPAC Nametert-butyl 6-(3-isocyanophenyl)-4-oxospiro[3H-chromene-2,3'-piperidine]-1'-carboxylate
SMILES[C-]#[N+]c1cccc(-c2ccc3c(c2)C(=O)CC2(CCCN(C(=O)OC(C)(C)C)C2)O3)c1
InChIInChI=1S/C25H26N2O4/c1-24(2,3)31-23(29)27-12-6-11-25(16-27)15-21(28)20-14-18(9-10-22(20)30-25)17-7-5-8-19(13-17)26-4/h5,7-10,13-14H,6,11-12,15-16H2,1-3H3
InChIKeySWXSAKSJYJDELF-UHFFFAOYSA-N
XLogP5.64
TPSA60.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.49
LogP ≤ 55.64
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-(3-isocyanophenyl)-4-oxospiro[3H-chromene-2,3'-piperidine]-1'-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-{[4-(2-methoxyphenyl)piperazin-1-yl]carbonyl}-6,8-dimethyl-4H-chromen-4-one
CID 4970947
6-ethyl-2-{[4-(4-methoxyphenyl)piperazin-1-yl]carbonyl}-4H-chromen-4-one
CID 4870327
2-{[4-(4-methoxyphenyl)piperazin-1-yl]carbonyl}-6-methyl-4H-chromen-4-one
CID 4899841
2-{[4-(2-methoxyphenyl)piperazin-1-yl]carbonyl}-6-methyl-4H-chromen-4-one
CID 4971068
2-{[4-(4-methoxyphenyl)piperazin-1-yl]carbonyl}-6,8-dimethyl-4H-chromen-4-one
CID 4975884
Methyl 3-amino-5-[3-(2-morpholin-4-yl-4-oxochromen-8-yl)phenyl]benzoate
CID 44562491
6-ethyl-2-{[4-(2-methoxyphenyl)piperazin-1-yl]carbonyl}-4H-chromen-4-one
CID 4973993
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-(4-methoxyphenyl)-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 134807926
1'-(3-Nitrobenzoyl)spiro[chroman-2,4'-piperidin]-4-one
CID 7260552
N-[2-(2-morpholin-4-yl-4-oxochromen-6-yl)phenyl]acetamide
CID 11603015
N-[3-(2-morpholin-4-yl-4-oxochromen-6-yl)phenyl]acetamide
CID 11674984
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-(4-methoxyphenyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 134810275

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(3-isocyanophenyl)-4-oxospiro[3H-chromene-2,3'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl 6-(3-isocyanophenyl)-4-oxospiro[3H-chromene-2,3'-piperidine]-1'-carboxylate (CID 58423785) is tert-butyl 6-(3-isocyanophenyl)-4-oxospiro[3H-chromene-2,3'-piperidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl 6-(3-isocyanophenyl)-4-oxospiro[3H-chromene-2,3'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl 6-(3-isocyanophenyl)-4-oxospiro[3H-chromene-2,3'-piperidine]-1'-carboxylate is [C-]#[N+]c1cccc(-c2ccc3c(c2)C(=O)CC2(CCCN(C(=O)OC(C)(C)C)C2)O3)c1.
What is the InChIKey of tert-butyl 6-(3-isocyanophenyl)-4-oxospiro[3H-chromene-2,3'-piperidine]-1'-carboxylate?
The InChIKey is SWXSAKSJYJDELF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O4/c1-24(2,3)31-23(29)27-12-6-11-25(16-27)15-21(28)20-14-18(9-10-22(20)30-25)17-7-5-8-19(13-17)26-4/h5,7-10,13-14H,6,11-12,15-16H2,1-3H3.
What are the key properties of tert-butyl 6-(3-isocyanophenyl)-4-oxospiro[3H-chromene-2,3'-piperidine]-1'-carboxylate?
tert-butyl 6-(3-isocyanophenyl)-4-oxospiro[3H-chromene-2,3'-piperidine]-1'-carboxylate has a molecular weight of 418.49 g/mol, XLogP of 5.64, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(3-isocyanophenyl)-4-oxospiro[3H-chromene-2,3'-piperidine]-1'-carboxylate is sourced from PubChem (CID 58423785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).