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

C23H30ClN3O2 — CID 155921757

IUPAC9-chloro-5,5-dimethyl-1'-[(3-methylimidazol-4-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]
SMILESCn1cncc1CN1CCC2(CC1)COC1c3cc(Cl)ccc3OC(C)(C)C1C2
InChIInChI=1S/C23H30ClN3O2/c1-22(2)19-11-23(6-8-27(9-7-23)13-17-12-25-15-26(17)3)14-28-21(19)18-10-16(24)4-5-20(18)29-22/h4-5,10,12,15,19,21H,6-9,11,13-14H2,1-3H3
InChIKeySBBCZSYTXZBMEG-UHFFFAOYSA-N
MW415.97 g/mol
LogP4.60
Rot. Bonds2

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

9-chloro-5,5-dimethyl-1'-[(3-methylimidazol-4-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine] (PubChem CID 155921757) has the molecular formula C23H30ClN3O2 and a molecular weight of 415.97 g/mol. Its IUPAC name is 9-chloro-5,5-dimethyl-1'-[(3-methylimidazol-4-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine].

Molecular Properties

Compound Name9-chloro-5,5-dimethyl-1'-[(3-methylimidazol-4-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]
PubChem CID155921757
Molecular FormulaC23H30ClN3O2
Molecular Weight415.97 g/mol
Exact Mass415.20
IUPAC Name9-chloro-5,5-dimethyl-1'-[(3-methylimidazol-4-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]
SMILESCn1cncc1CN1CCC2(CC1)COC1c3cc(Cl)ccc3OC(C)(C)C1C2
InChIInChI=1S/C23H30ClN3O2/c1-22(2)19-11-23(6-8-27(9-7-23)13-17-12-25-15-26(17)3)14-28-21(19)18-10-16(24)4-5-20(18)29-22/h4-5,10,12,15,19,21H,6-9,11,13-14H2,1-3H3
InChIKeySBBCZSYTXZBMEG-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

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-5,5-dimethyl-1'-[(3-methylimidazol-4-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'-[(3-methylimidazol-4-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine] (CID 155921757) is 9-chloro-5,5-dimethyl-1'-[(3-methylimidazol-4-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'-[(3-methylimidazol-4-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'-[(3-methylimidazol-4-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine] is Cn1cncc1CN1CCC2(CC1)COC1c3cc(Cl)ccc3OC(C)(C)C1C2.
What is the InChIKey of 9-chloro-5,5-dimethyl-1'-[(3-methylimidazol-4-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]?
The InChIKey is SBBCZSYTXZBMEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN3O2/c1-22(2)19-11-23(6-8-27(9-7-23)13-17-12-25-15-26(17)3)14-28-21(19)18-10-16(24)4-5-20(18)29-22/h4-5,10,12,15,19,21H,6-9,11,13-14H2,1-3H3.
What are the key properties of 9-chloro-5,5-dimethyl-1'-[(3-methylimidazol-4-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]?
9-chloro-5,5-dimethyl-1'-[(3-methylimidazol-4-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'-[(3-methylimidazol-4-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine] is sourced from PubChem (CID 155921757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).