[(4aS,10bS)-9-chlorospiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-pyridazin-3-ylmethanone

C21H22ClN3O3 — CID 110144015

IUPAC[(4aS,10bS)-9-chlorospiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-pyridazin-3-ylmethanone
SMILESO=C(c1cccnn1)N1CCC2(CC1)Oc1ccc(Cl)cc1[C@H]1OCCC[C@@H]12
InChIInChI=1S/C21H22ClN3O3/c22-14-5-6-18-15(13-14)19-16(3-2-12-27-19)21(28-18)7-10-25(11-8-21)20(26)17-4-1-9-23-24-17/h1,4-6,9,13,16,19H,2-3,7-8,10-12H2/t16-,19+/m0/s1
InChIKeyWOQMVGIKHXNBRY-QFBILLFUSA-N
MW399.88 g/mol
LogP3.67
Rot. Bonds1

About [(4aS,10bS)-9-chlorospiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-pyridazin-3-ylmethanone

[(4aS,10bS)-9-chlorospiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-pyridazin-3-ylmethanone (PubChem CID 110144015) has the molecular formula C21H22ClN3O3 and a molecular weight of 399.88 g/mol. Its IUPAC name is [(4aS,10bS)-9-chlorospiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-pyridazin-3-ylmethanone.

Molecular Properties

Compound Name[(4aS,10bS)-9-chlorospiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-pyridazin-3-ylmethanone
PubChem CID110144015
Molecular FormulaC21H22ClN3O3
Molecular Weight399.88 g/mol
Exact Mass399.13
IUPAC Name[(4aS,10bS)-9-chlorospiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-pyridazin-3-ylmethanone
SMILESO=C(c1cccnn1)N1CCC2(CC1)Oc1ccc(Cl)cc1[C@H]1OCCC[C@@H]12
InChIInChI=1S/C21H22ClN3O3/c22-14-5-6-18-15(13-14)19-16(3-2-12-27-19)21(28-18)7-10-25(11-8-21)20(26)17-4-1-9-23-24-17/h1,4-6,9,13,16,19H,2-3,7-8,10-12H2/t16-,19+/m0/s1
InChIKeyWOQMVGIKHXNBRY-QFBILLFUSA-N
XLogP3.67
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(4aS,10bS)-9-chlorospiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-pyridazin-3-ylmethanone with MolForge

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Related Compounds

[(4aS,10bS)-9-chlorospiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-(2-methylpyrazol-3-yl)methanone
CID 110144026
[(4aS,10bS)-9-chlorospiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-(4-fluorophenyl)methanone
CID 110144070
1-[(4aS,10bS)-9-chlorospiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-2-pyridin-3-ylethanone
CID 110144053
(4aS,10bS)-9-chloro-1'-pyrrolidin-1-ylsulfonylspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]
CID 110144291
4-[[(4aS,10bS)-9-chlorospiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]methyl]benzoic acid
CID 110144098
1-[3-[(4aS,10bS)-9-chlorospiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-3-oxopropyl]pyrrolidin-2-one
CID 110144293
(4aS,10bS)-9-chloro-1'-[(2-methylpyrazol-3-yl)methyl]spiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]
CID 155984228
1,4-dioxa-8-azaspiro[4.5]decan-8-yl(pyridazin-3-yl)methanone
CID 57299286
[(4aS,10bS)-8-methylspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-(3-methoxyphenyl)methanone
CID 110144101
1-[4-[(4aS,10bS)-8-methylspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-carbonyl]piperidin-1-yl]ethanone
CID 110144149
[(2R)-2-(3,4-dichlorophenyl)morpholin-4-yl]-pyridazin-3-ylmethanone
CID 95205403
[(4aS,10bS)-7-methoxyspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-(5-methyl-1,3-oxazol-4-yl)methanone
CID 110144033

Frequently Asked Questions

What is the IUPAC name of [(4aS,10bS)-9-chlorospiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-pyridazin-3-ylmethanone?
The IUPAC name of [(4aS,10bS)-9-chlorospiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-pyridazin-3-ylmethanone (CID 110144015) is [(4aS,10bS)-9-chlorospiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-pyridazin-3-ylmethanone.
What is the SMILES notation for [(4aS,10bS)-9-chlorospiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-pyridazin-3-ylmethanone?
The canonical SMILES for [(4aS,10bS)-9-chlorospiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-pyridazin-3-ylmethanone is O=C(c1cccnn1)N1CCC2(CC1)Oc1ccc(Cl)cc1[C@H]1OCCC[C@@H]12.
What is the InChIKey of [(4aS,10bS)-9-chlorospiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-pyridazin-3-ylmethanone?
The InChIKey is WOQMVGIKHXNBRY-QFBILLFUSA-N. The full InChI is InChI=1S/C21H22ClN3O3/c22-14-5-6-18-15(13-14)19-16(3-2-12-27-19)21(28-18)7-10-25(11-8-21)20(26)17-4-1-9-23-24-17/h1,4-6,9,13,16,19H,2-3,7-8,10-12H2/t16-,19+/m0/s1.
What are the key properties of [(4aS,10bS)-9-chlorospiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-pyridazin-3-ylmethanone?
[(4aS,10bS)-9-chlorospiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-pyridazin-3-ylmethanone has a molecular weight of 399.88 g/mol, XLogP of 3.67, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,10bS)-9-chlorospiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-pyridazin-3-ylmethanone is sourced from PubChem (CID 110144015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).