1-(9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)-2-[2-(hydroxymethyl)imidazol-1-yl]ethanone

C24H30ClN3O4 — CID 155921747

IUPAC1-(9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)-2-[2-(hydroxymethyl)imidazol-1-yl]ethanone
SMILESCC1(C)Oc2ccc(Cl)cc2C2OCC3(CCN(C(=O)Cn4ccnc4CO)CC3)CC21
InChIInChI=1S/C24H30ClN3O4/c1-23(2)18-12-24(15-31-22(18)17-11-16(25)3-4-19(17)32-23)5-8-27(9-6-24)21(30)13-28-10-7-26-20(28)14-29/h3-4,7,10-11,18,22,29H,5-6,8-9,12-15H2,1-2H3
InChIKeyIOXNMJRBYAMCQG-UHFFFAOYSA-N
MW459.97 g/mol
LogP3.59
Rot. Bonds3

About 1-(9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)-2-[2-(hydroxymethyl)imidazol-1-yl]ethanone

1-(9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)-2-[2-(hydroxymethyl)imidazol-1-yl]ethanone (PubChem CID 155921747) has the molecular formula C24H30ClN3O4 and a molecular weight of 459.97 g/mol. Its IUPAC name is 1-(9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)-2-[2-(hydroxymethyl)imidazol-1-yl]ethanone.

Molecular Properties

Compound Name1-(9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)-2-[2-(hydroxymethyl)imidazol-1-yl]ethanone
PubChem CID155921747
Molecular FormulaC24H30ClN3O4
Molecular Weight459.97 g/mol
Exact Mass459.19
IUPAC Name1-(9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)-2-[2-(hydroxymethyl)imidazol-1-yl]ethanone
SMILESCC1(C)Oc2ccc(Cl)cc2C2OCC3(CCN(C(=O)Cn4ccnc4CO)CC3)CC21
InChIInChI=1S/C24H30ClN3O4/c1-23(2)18-12-24(15-31-22(18)17-11-16(25)3-4-19(17)32-23)5-8-27(9-6-24)21(30)13-28-10-7-26-20(28)14-29/h3-4,7,10-11,18,22,29H,5-6,8-9,12-15H2,1-2H3
InChIKeyIOXNMJRBYAMCQG-UHFFFAOYSA-N
XLogP3.59
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.97
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)-2-[2-(hydroxymethyl)imidazol-1-yl]ethanone?
The IUPAC name of 1-(9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)-2-[2-(hydroxymethyl)imidazol-1-yl]ethanone (CID 155921747) is 1-(9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)-2-[2-(hydroxymethyl)imidazol-1-yl]ethanone.
What is the SMILES notation for 1-(9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)-2-[2-(hydroxymethyl)imidazol-1-yl]ethanone?
The canonical SMILES for 1-(9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)-2-[2-(hydroxymethyl)imidazol-1-yl]ethanone is CC1(C)Oc2ccc(Cl)cc2C2OCC3(CCN(C(=O)Cn4ccnc4CO)CC3)CC21.
What is the InChIKey of 1-(9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)-2-[2-(hydroxymethyl)imidazol-1-yl]ethanone?
The InChIKey is IOXNMJRBYAMCQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN3O4/c1-23(2)18-12-24(15-31-22(18)17-11-16(25)3-4-19(17)32-23)5-8-27(9-6-24)21(30)13-28-10-7-26-20(28)14-29/h3-4,7,10-11,18,22,29H,5-6,8-9,12-15H2,1-2H3.
What are the key properties of 1-(9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)-2-[2-(hydroxymethyl)imidazol-1-yl]ethanone?
1-(9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)-2-[2-(hydroxymethyl)imidazol-1-yl]ethanone has a molecular weight of 459.97 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)-2-[2-(hydroxymethyl)imidazol-1-yl]ethanone is sourced from PubChem (CID 155921747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).