[(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

C22H26N2O5 — CID 110144033

IUPAC[(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
SMILESCOc1cccc2c1OC1(CCN(C(=O)c3ncoc3C)CC1)[C@H]1CCCO[C@H]21
InChIInChI=1S/C22H26N2O5/c1-14-18(23-13-28-14)21(25)24-10-8-22(9-11-24)16-6-4-12-27-19(16)15-5-3-7-17(26-2)20(15)29-22/h3,5,7,13,16,19H,4,6,8-12H2,1-2H3/t16-,19+/m0/s1
InChIKeyXQJGRZNORQYSHX-QFBILLFUSA-N
MW398.46 g/mol
LogP3.53
Rot. Bonds2

About [(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

[(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 (PubChem CID 110144033) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID110144033
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Name[(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
SMILESCOc1cccc2c1OC1(CCN(C(=O)c3ncoc3C)CC1)[C@H]1CCCO[C@H]21
InChIInChI=1S/C22H26N2O5/c1-14-18(23-13-28-14)21(25)24-10-8-22(9-11-24)16-6-4-12-27-19(16)15-5-3-7-17(26-2)20(15)29-22/h3,5,7,13,16,19H,4,6,8-12H2,1-2H3/t16-,19+/m0/s1
InChIKeyXQJGRZNORQYSHX-QFBILLFUSA-N
XLogP3.53
TPSA74.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(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 with MolForge

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Related Compounds

1-[(4aS,10bS)-7-methoxyspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-2-aminoethanone
CID 110143933
N-[2-[(4aS,10bS)-7-methoxyspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-2-oxoethyl]methanesulfonamide
CID 110144108
1-[(4aS,10bS)-7-methoxyspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-3-pyridin-3-ylpropan-1-one
CID 110144088
(4aS,10bS)-7-methoxy-1'-morpholin-4-ylsulfonylspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]
CID 110144148
(4aS,10bS)-7-methoxy-5,5-dimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene
CID 101012026
[(4aS,10bS)-7-hydroxyspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-[3-(methoxymethyl)phenyl]methanone
CID 110144140
[(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
[(4aS,10bS)-7-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-pyridin-2-ylmethanone
CID 110142618
(4aS,10bS)-7-hydroxy-N,N-dimethylspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-sulfonamide
CID 110144024
[(4aS,10bS)-7-methoxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-(1H-imidazol-5-yl)methanone
CID 110142590
3-[1-(5-methyl-1,3-oxazole-4-carbonyl)piperidin-4-yl]-1,3-dihydroindol-2-one
CID 154747405
[(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COc1cccc2c1OC1(CCN(C(=O)c3ncoc3C)CC1)[C@H]1CCCO[C@H]21.
What is the InChIKey of [(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?
The InChIKey is XQJGRZNORQYSHX-QFBILLFUSA-N. The full InChI is InChI=1S/C22H26N2O5/c1-14-18(23-13-28-14)21(25)24-10-8-22(9-11-24)16-6-4-12-27-19(16)15-5-3-7-17(26-2)20(15)29-22/h3,5,7,13,16,19H,4,6,8-12H2,1-2H3/t16-,19+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 398.46 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 110144033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).