(4aS,10bS)-5,5-dimethyl-1'-(pyridin-2-ylmethyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-azetidine]

C22H26N2O2 — CID 110143334

IUPAC(4aS,10bS)-5,5-dimethyl-1'-(pyridin-2-ylmethyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-azetidine]
SMILESCC1(C)Oc2ccccc2[C@H]2OCC3(C[C@@H]21)CN(Cc1ccccn1)C3
InChIInChI=1S/C22H26N2O2/c1-21(2)18-11-22(13-24(14-22)12-16-7-5-6-10-23-16)15-25-20(18)17-8-3-4-9-19(17)26-21/h3-10,18,20H,11-15H2,1-2H3/t18-,20+/m0/s1
InChIKeyFMPQPMLRKGIBEA-AZUAARDMSA-N
MW350.46 g/mol
LogP3.83
Rot. Bonds2

About (4aS,10bS)-5,5-dimethyl-1'-(pyridin-2-ylmethyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-azetidine]

(4aS,10bS)-5,5-dimethyl-1'-(pyridin-2-ylmethyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-azetidine] (PubChem CID 110143334) has the molecular formula C22H26N2O2 and a molecular weight of 350.46 g/mol. Its IUPAC name is (4aS,10bS)-5,5-dimethyl-1'-(pyridin-2-ylmethyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-azetidine].

Molecular Properties

Compound Name(4aS,10bS)-5,5-dimethyl-1'-(pyridin-2-ylmethyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-azetidine]
PubChem CID110143334
Molecular FormulaC22H26N2O2
Molecular Weight350.46 g/mol
Exact Mass350.20
IUPAC Name(4aS,10bS)-5,5-dimethyl-1'-(pyridin-2-ylmethyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-azetidine]
SMILESCC1(C)Oc2ccccc2[C@H]2OCC3(C[C@@H]21)CN(Cc1ccccn1)C3
InChIInChI=1S/C22H26N2O2/c1-21(2)18-11-22(13-24(14-22)12-16-7-5-6-10-23-16)15-25-20(18)17-8-3-4-9-19(17)26-21/h3-10,18,20H,11-15H2,1-2H3/t18-,20+/m0/s1
InChIKeyFMPQPMLRKGIBEA-AZUAARDMSA-N
XLogP3.83
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4aS,10bS)-1'-[(1,4-dimethylpyrazol-5-yl)methyl]-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-azetidine]
CID 110143356
(3R)-3,8-bis(pyridin-2-ylmethyl)-2-oxa-8-azaspiro[4.5]decane
CID 124965583
(3S)-3,8-bis(pyridin-2-ylmethyl)-2-oxa-8-azaspiro[4.5]decane
CID 124965584
[(4aS,10bS)-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-(2-pyrrolidin-1-yl-4-pyridinyl)methanone
CID 110142883
1-[2-[(4aS,10bS)-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 110142787
1-[(4aS,10bS)-5,5,8-trimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-azetidine]-1'-yl]-4-(pyrimidin-2-ylamino)butan-1-one
CID 110143408
[(4aS,10bS)-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-(1-propylpyrazol-3-yl)methanone
CID 110142782
(4aS,10bS)-7-ethoxy-5,5-dimethyl-1'-[(2-methylpyrimidin-4-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]
CID 110142641
(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
2,9-bis(pyridin-2-ylmethyl)-2,9-diazaspiro[4.5]decane
CID 131649183
(6R)-2-ethylsulfonyl-11-(pyridin-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane
CID 97494985
N-methyl-2-[1'-(pyridin-2-ylmethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]acetamide
CID 131652450

Frequently Asked Questions

What is the IUPAC name of (4aS,10bS)-5,5-dimethyl-1'-(pyridin-2-ylmethyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-azetidine]?
The IUPAC name of (4aS,10bS)-5,5-dimethyl-1'-(pyridin-2-ylmethyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-azetidine] (CID 110143334) is (4aS,10bS)-5,5-dimethyl-1'-(pyridin-2-ylmethyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-azetidine].
What is the SMILES notation for (4aS,10bS)-5,5-dimethyl-1'-(pyridin-2-ylmethyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-azetidine]?
The canonical SMILES for (4aS,10bS)-5,5-dimethyl-1'-(pyridin-2-ylmethyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-azetidine] is CC1(C)Oc2ccccc2[C@H]2OCC3(C[C@@H]21)CN(Cc1ccccn1)C3.
What is the InChIKey of (4aS,10bS)-5,5-dimethyl-1'-(pyridin-2-ylmethyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-azetidine]?
The InChIKey is FMPQPMLRKGIBEA-AZUAARDMSA-N. The full InChI is InChI=1S/C22H26N2O2/c1-21(2)18-11-22(13-24(14-22)12-16-7-5-6-10-23-16)15-25-20(18)17-8-3-4-9-19(17)26-21/h3-10,18,20H,11-15H2,1-2H3/t18-,20+/m0/s1.
What are the key properties of (4aS,10bS)-5,5-dimethyl-1'-(pyridin-2-ylmethyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-azetidine]?
(4aS,10bS)-5,5-dimethyl-1'-(pyridin-2-ylmethyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-azetidine] has a molecular weight of 350.46 g/mol, XLogP of 3.83, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,10bS)-5,5-dimethyl-1'-(pyridin-2-ylmethyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-azetidine] is sourced from PubChem (CID 110143334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).