methyl 1-[2-(9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)ethyl]imidazole-4-carboxylate

C25H32ClN3O4 — CID 155921773

IUPACmethyl 1-[2-(9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)ethyl]imidazole-4-carboxylate
SMILESCOC(=O)c1cn(CCN2CCC3(CC2)COC2c4cc(Cl)ccc4OC(C)(C)C2C3)cn1
InChIInChI=1S/C25H32ClN3O4/c1-24(2)19-13-25(15-32-22(19)18-12-17(26)4-5-21(18)33-24)6-8-28(9-7-25)10-11-29-14-20(27-16-29)23(30)31-3/h4-5,12,14,16,19,22H,6-11,13,15H2,1-3H3
InChIKeyRSMRKIUARWCFHX-UHFFFAOYSA-N
MW474.00 g/mol
LogP4.35
Rot. Bonds4

About methyl 1-[2-(9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)ethyl]imidazole-4-carboxylate

methyl 1-[2-(9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)ethyl]imidazole-4-carboxylate (PubChem CID 155921773) has the molecular formula C25H32ClN3O4 and a molecular weight of 474.00 g/mol. Its IUPAC name is methyl 1-[2-(9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)ethyl]imidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)ethyl]imidazole-4-carboxylate
PubChem CID155921773
Molecular FormulaC25H32ClN3O4
Molecular Weight474.00 g/mol
Exact Mass473.21
IUPAC Namemethyl 1-[2-(9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)ethyl]imidazole-4-carboxylate
SMILESCOC(=O)c1cn(CCN2CCC3(CC2)COC2c4cc(Cl)ccc4OC(C)(C)C2C3)cn1
InChIInChI=1S/C25H32ClN3O4/c1-24(2)19-13-25(15-32-22(19)18-12-17(26)4-5-21(18)33-24)6-8-28(9-7-25)10-11-29-14-20(27-16-29)23(30)31-3/h4-5,12,14,16,19,22H,6-11,13,15H2,1-3H3
InChIKeyRSMRKIUARWCFHX-UHFFFAOYSA-N
XLogP4.35
TPSA65.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.00
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 1-[2-(9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)ethyl]imidazole-4-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)ethyl]imidazole-4-carboxylate?
The IUPAC name of methyl 1-[2-(9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)ethyl]imidazole-4-carboxylate (CID 155921773) is methyl 1-[2-(9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)ethyl]imidazole-4-carboxylate.
What is the SMILES notation for methyl 1-[2-(9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)ethyl]imidazole-4-carboxylate?
The canonical SMILES for methyl 1-[2-(9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)ethyl]imidazole-4-carboxylate is COC(=O)c1cn(CCN2CCC3(CC2)COC2c4cc(Cl)ccc4OC(C)(C)C2C3)cn1.
What is the InChIKey of methyl 1-[2-(9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)ethyl]imidazole-4-carboxylate?
The InChIKey is RSMRKIUARWCFHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN3O4/c1-24(2)19-13-25(15-32-22(19)18-12-17(26)4-5-21(18)33-24)6-8-28(9-7-25)10-11-29-14-20(27-16-29)23(30)31-3/h4-5,12,14,16,19,22H,6-11,13,15H2,1-3H3.
What are the key properties of methyl 1-[2-(9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)ethyl]imidazole-4-carboxylate?
methyl 1-[2-(9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)ethyl]imidazole-4-carboxylate has a molecular weight of 474.00 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)ethyl]imidazole-4-carboxylate is sourced from PubChem (CID 155921773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).