9-chloro-5,5-dimethyl-1'-[(1-methylimidazol-2-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]

C23H30ClN3O2 — CID 155921761

IUPAC9-chloro-5,5-dimethyl-1'-[(1-methylimidazol-2-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]
SMILESCn1ccnc1CN1CCC2(CC1)COC1c3cc(Cl)ccc3OC(C)(C)C1C2
InChIInChI=1S/C23H30ClN3O2/c1-22(2)18-13-23(6-9-27(10-7-23)14-20-25-8-11-26(20)3)15-28-21(18)17-12-16(24)4-5-19(17)29-22/h4-5,8,11-12,18,21H,6-7,9-10,13-15H2,1-3H3
InChIKeyNOZAHGUXMSQBKL-UHFFFAOYSA-N
MW415.97 g/mol
LogP4.60
Rot. Bonds2

About 9-chloro-5,5-dimethyl-1'-[(1-methylimidazol-2-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]

9-chloro-5,5-dimethyl-1'-[(1-methylimidazol-2-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine] (PubChem CID 155921761) has the molecular formula C23H30ClN3O2 and a molecular weight of 415.97 g/mol. Its IUPAC name is 9-chloro-5,5-dimethyl-1'-[(1-methylimidazol-2-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine].

Molecular Properties

Compound Name9-chloro-5,5-dimethyl-1'-[(1-methylimidazol-2-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]
PubChem CID155921761
Molecular FormulaC23H30ClN3O2
Molecular Weight415.97 g/mol
Exact Mass415.20
IUPAC Name9-chloro-5,5-dimethyl-1'-[(1-methylimidazol-2-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]
SMILESCn1ccnc1CN1CCC2(CC1)COC1c3cc(Cl)ccc3OC(C)(C)C1C2
InChIInChI=1S/C23H30ClN3O2/c1-22(2)18-13-23(6-9-27(10-7-23)14-20-25-8-11-26(20)3)15-28-21(18)17-12-16(24)4-5-19(17)29-22/h4-5,8,11-12,18,21H,6-7,9-10,13-15H2,1-3H3
InChIKeyNOZAHGUXMSQBKL-UHFFFAOYSA-N
XLogP4.60
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.97
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 9-chloro-5,5-dimethyl-1'-[(1-methylimidazol-2-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine] with MolForge

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Related Compounds

CID 155921736
CID 155921736
CID 155921762
CID 155921762
CID 155921764
CID 155921764
CID 762595
CID 762595
CID 155921748
CID 155921748
CID 155921749
CID 155921749
CID 155921756
CID 155921756
CID 155921766
CID 155921766
CID 139525996
CID 139525996
CID 149052264
CID 149052264
CID 153166870
CID 153166870
CID 155921737
CID 155921737

Frequently Asked Questions

What is the IUPAC name of 9-chloro-5,5-dimethyl-1'-[(1-methylimidazol-2-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]?
The IUPAC name of 9-chloro-5,5-dimethyl-1'-[(1-methylimidazol-2-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine] (CID 155921761) is 9-chloro-5,5-dimethyl-1'-[(1-methylimidazol-2-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine].
What is the SMILES notation for 9-chloro-5,5-dimethyl-1'-[(1-methylimidazol-2-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]?
The canonical SMILES for 9-chloro-5,5-dimethyl-1'-[(1-methylimidazol-2-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine] is Cn1ccnc1CN1CCC2(CC1)COC1c3cc(Cl)ccc3OC(C)(C)C1C2.
What is the InChIKey of 9-chloro-5,5-dimethyl-1'-[(1-methylimidazol-2-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]?
The InChIKey is NOZAHGUXMSQBKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN3O2/c1-22(2)18-13-23(6-9-27(10-7-23)14-20-25-8-11-26(20)3)15-28-21(18)17-12-16(24)4-5-19(17)29-22/h4-5,8,11-12,18,21H,6-7,9-10,13-15H2,1-3H3.
What are the key properties of 9-chloro-5,5-dimethyl-1'-[(1-methylimidazol-2-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]?
9-chloro-5,5-dimethyl-1'-[(1-methylimidazol-2-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine] has a molecular weight of 415.97 g/mol, XLogP of 4.60, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-5,5-dimethyl-1'-[(1-methylimidazol-2-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine] is sourced from PubChem (CID 155921761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).