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

C24H32ClN3O2 — CID 155921765

IUPAC9-chloro-5,5-dimethyl-1'-[2-(2-methylimidazol-1-yl)ethyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]
SMILESCc1nccn1CCN1CCC2(CC1)COC1c3cc(Cl)ccc3OC(C)(C)C1C2
InChIInChI=1S/C24H32ClN3O2/c1-17-26-8-11-28(17)13-12-27-9-6-24(7-10-27)15-20-22(29-16-24)19-14-18(25)4-5-21(19)30-23(20,2)3/h4-5,8,11,14,20,22H,6-7,9-10,12-13,15-16H2,1-3H3
InChIKeyYFKDBLSLMAWDMI-UHFFFAOYSA-N
MW429.99 g/mol
LogP4.88
Rot. Bonds3

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

9-chloro-5,5-dimethyl-1'-[2-(2-methylimidazol-1-yl)ethyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine] (PubChem CID 155921765) has the molecular formula C24H32ClN3O2 and a molecular weight of 429.99 g/mol. Its IUPAC name is 9-chloro-5,5-dimethyl-1'-[2-(2-methylimidazol-1-yl)ethyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine].

Molecular Properties

Compound Name9-chloro-5,5-dimethyl-1'-[2-(2-methylimidazol-1-yl)ethyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]
PubChem CID155921765
Molecular FormulaC24H32ClN3O2
Molecular Weight429.99 g/mol
Exact Mass429.22
IUPAC Name9-chloro-5,5-dimethyl-1'-[2-(2-methylimidazol-1-yl)ethyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]
SMILESCc1nccn1CCN1CCC2(CC1)COC1c3cc(Cl)ccc3OC(C)(C)C1C2
InChIInChI=1S/C24H32ClN3O2/c1-17-26-8-11-28(17)13-12-27-9-6-24(7-10-27)15-20-22(29-16-24)19-14-18(25)4-5-21(19)30-23(20,2)3/h4-5,8,11,14,20,22H,6-7,9-10,12-13,15-16H2,1-3H3
InChIKeyYFKDBLSLMAWDMI-UHFFFAOYSA-N
XLogP4.88
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.99
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-5,5-dimethyl-1'-[2-(2-methylimidazol-1-yl)ethyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]?
The IUPAC name of 9-chloro-5,5-dimethyl-1'-[2-(2-methylimidazol-1-yl)ethyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine] (CID 155921765) is 9-chloro-5,5-dimethyl-1'-[2-(2-methylimidazol-1-yl)ethyl]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'-[2-(2-methylimidazol-1-yl)ethyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]?
The canonical SMILES for 9-chloro-5,5-dimethyl-1'-[2-(2-methylimidazol-1-yl)ethyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine] is Cc1nccn1CCN1CCC2(CC1)COC1c3cc(Cl)ccc3OC(C)(C)C1C2.
What is the InChIKey of 9-chloro-5,5-dimethyl-1'-[2-(2-methylimidazol-1-yl)ethyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]?
The InChIKey is YFKDBLSLMAWDMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32ClN3O2/c1-17-26-8-11-28(17)13-12-27-9-6-24(7-10-27)15-20-22(29-16-24)19-14-18(25)4-5-21(19)30-23(20,2)3/h4-5,8,11,14,20,22H,6-7,9-10,12-13,15-16H2,1-3H3.
What are the key properties of 9-chloro-5,5-dimethyl-1'-[2-(2-methylimidazol-1-yl)ethyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]?
9-chloro-5,5-dimethyl-1'-[2-(2-methylimidazol-1-yl)ethyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine] has a molecular weight of 429.99 g/mol, XLogP of 4.88, 3 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'-[2-(2-methylimidazol-1-yl)ethyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine] is sourced from PubChem (CID 155921765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).