8-chloro-1'-[(5-methyl-1H-imidazol-4-yl)methyl]spiro[4,4a,5,10b-tetrahydro-2H-pyrano[3,2-c]chromene-3,4'-piperidine]

C21H26ClN3O2 — CID 139526273

IUPAC8-chloro-1'-[(5-methyl-1H-imidazol-4-yl)methyl]spiro[4,4a,5,10b-tetrahydro-2H-pyrano[3,2-c]chromene-3,4'-piperidine]
SMILESCc1[nH]cnc1CN1CCC2(CC1)COC1c3ccc(Cl)cc3OCC1C2
InChIInChI=1S/C21H26ClN3O2/c1-14-18(24-13-23-14)10-25-6-4-21(5-7-25)9-15-11-26-19-8-16(22)2-3-17(19)20(15)27-12-21/h2-3,8,13,15,20H,4-7,9-12H2,1H3,(H,23,24)
InChIKeyZNXAGHWUHRRZDM-UHFFFAOYSA-N
MW387.91 g/mol
LogP4.12
Rot. Bonds2

About 8-chloro-1'-[(5-methyl-1H-imidazol-4-yl)methyl]spiro[4,4a,5,10b-tetrahydro-2H-pyrano[3,2-c]chromene-3,4'-piperidine]

8-chloro-1'-[(5-methyl-1H-imidazol-4-yl)methyl]spiro[4,4a,5,10b-tetrahydro-2H-pyrano[3,2-c]chromene-3,4'-piperidine] (PubChem CID 139526273) has the molecular formula C21H26ClN3O2 and a molecular weight of 387.91 g/mol. Its IUPAC name is 8-chloro-1'-[(5-methyl-1H-imidazol-4-yl)methyl]spiro[4,4a,5,10b-tetrahydro-2H-pyrano[3,2-c]chromene-3,4'-piperidine].

Molecular Properties

Compound Name8-chloro-1'-[(5-methyl-1H-imidazol-4-yl)methyl]spiro[4,4a,5,10b-tetrahydro-2H-pyrano[3,2-c]chromene-3,4'-piperidine]
PubChem CID139526273
Molecular FormulaC21H26ClN3O2
Molecular Weight387.91 g/mol
Exact Mass387.17
IUPAC Name8-chloro-1'-[(5-methyl-1H-imidazol-4-yl)methyl]spiro[4,4a,5,10b-tetrahydro-2H-pyrano[3,2-c]chromene-3,4'-piperidine]
SMILESCc1[nH]cnc1CN1CCC2(CC1)COC1c3ccc(Cl)cc3OCC1C2
InChIInChI=1S/C21H26ClN3O2/c1-14-18(24-13-23-14)10-25-6-4-21(5-7-25)9-15-11-26-19-8-16(22)2-3-17(19)20(15)27-12-21/h2-3,8,13,15,20H,4-7,9-12H2,1H3,(H,23,24)
InChIKeyZNXAGHWUHRRZDM-UHFFFAOYSA-N
XLogP4.12
TPSA50.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.91
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 8-chloro-1'-[(5-methyl-1H-imidazol-4-yl)methyl]spiro[4,4a,5,10b-tetrahydro-2H-pyrano[3,2-c]chromene-3,4'-piperidine] with MolForge

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Related Compounds

US10807993, Example 21
CID 155921750
US10807993, Example 18
CID 139526073
US10807993, Example 24
CID 155921751
US10807993, Example 27
CID 155921752
US10807993, Example 28
CID 155921753
US10807993, Example 32
CID 155921757
US10807993, Example 29
CID 155921754
US10807993, Example 30
CID 155921755
US10807993, Example 33
CID 155921758
US10807993, Example 34
CID 155921759
US10807993, Example 62
CID 155921775
(4aS,10bS)-8-chloro-5,5-dimethyl-1'-[(5-methyl-1H-imidazol-4-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]
CID 154975883

Frequently Asked Questions

What is the IUPAC name of 8-chloro-1'-[(5-methyl-1H-imidazol-4-yl)methyl]spiro[4,4a,5,10b-tetrahydro-2H-pyrano[3,2-c]chromene-3,4'-piperidine]?
The IUPAC name of 8-chloro-1'-[(5-methyl-1H-imidazol-4-yl)methyl]spiro[4,4a,5,10b-tetrahydro-2H-pyrano[3,2-c]chromene-3,4'-piperidine] (CID 139526273) is 8-chloro-1'-[(5-methyl-1H-imidazol-4-yl)methyl]spiro[4,4a,5,10b-tetrahydro-2H-pyrano[3,2-c]chromene-3,4'-piperidine].
What is the SMILES notation for 8-chloro-1'-[(5-methyl-1H-imidazol-4-yl)methyl]spiro[4,4a,5,10b-tetrahydro-2H-pyrano[3,2-c]chromene-3,4'-piperidine]?
The canonical SMILES for 8-chloro-1'-[(5-methyl-1H-imidazol-4-yl)methyl]spiro[4,4a,5,10b-tetrahydro-2H-pyrano[3,2-c]chromene-3,4'-piperidine] is Cc1[nH]cnc1CN1CCC2(CC1)COC1c3ccc(Cl)cc3OCC1C2.
What is the InChIKey of 8-chloro-1'-[(5-methyl-1H-imidazol-4-yl)methyl]spiro[4,4a,5,10b-tetrahydro-2H-pyrano[3,2-c]chromene-3,4'-piperidine]?
The InChIKey is ZNXAGHWUHRRZDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O2/c1-14-18(24-13-23-14)10-25-6-4-21(5-7-25)9-15-11-26-19-8-16(22)2-3-17(19)20(15)27-12-21/h2-3,8,13,15,20H,4-7,9-12H2,1H3,(H,23,24).
What are the key properties of 8-chloro-1'-[(5-methyl-1H-imidazol-4-yl)methyl]spiro[4,4a,5,10b-tetrahydro-2H-pyrano[3,2-c]chromene-3,4'-piperidine]?
8-chloro-1'-[(5-methyl-1H-imidazol-4-yl)methyl]spiro[4,4a,5,10b-tetrahydro-2H-pyrano[3,2-c]chromene-3,4'-piperidine] has a molecular weight of 387.91 g/mol, XLogP of 4.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1'-[(5-methyl-1H-imidazol-4-yl)methyl]spiro[4,4a,5,10b-tetrahydro-2H-pyrano[3,2-c]chromene-3,4'-piperidine] is sourced from PubChem (CID 139526273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).