(4aS,10bS)-1'-[(1,4-dimethylpyrazol-5-yl)methyl]-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-azetidine]

C22H29N3O2 — CID 110143356

IUPAC(4aS,10bS)-1'-[(1,4-dimethylpyrazol-5-yl)methyl]-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-azetidine]
SMILESCc1cnn(C)c1CN1CC2(CO[C@@H]3c4ccccc4OC(C)(C)[C@H]3C2)C1
InChIInChI=1S/C22H29N3O2/c1-15-10-23-24(4)18(15)11-25-12-22(13-25)9-17-20(26-14-22)16-7-5-6-8-19(16)27-21(17,2)3/h5-8,10,17,20H,9,11-14H2,1-4H3/t17-,20+/m0/s1
InChIKeyJVFKGUDRZNISOO-FXAWDEMLSA-N
MW367.49 g/mol
LogP3.48
Rot. Bonds2

About (4aS,10bS)-1'-[(1,4-dimethylpyrazol-5-yl)methyl]-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-azetidine]

(4aS,10bS)-1'-[(1,4-dimethylpyrazol-5-yl)methyl]-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-azetidine] (PubChem CID 110143356) has the molecular formula C22H29N3O2 and a molecular weight of 367.49 g/mol. Its IUPAC name is (4aS,10bS)-1'-[(1,4-dimethylpyrazol-5-yl)methyl]-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-azetidine].

Molecular Properties

Compound Name(4aS,10bS)-1'-[(1,4-dimethylpyrazol-5-yl)methyl]-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-azetidine]
PubChem CID110143356
Molecular FormulaC22H29N3O2
Molecular Weight367.49 g/mol
Exact Mass367.23
IUPAC Name(4aS,10bS)-1'-[(1,4-dimethylpyrazol-5-yl)methyl]-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-azetidine]
SMILESCc1cnn(C)c1CN1CC2(CO[C@@H]3c4ccccc4OC(C)(C)[C@H]3C2)C1
InChIInChI=1S/C22H29N3O2/c1-15-10-23-24(4)18(15)11-25-12-22(13-25)9-17-20(26-14-22)16-7-5-6-8-19(16)27-21(17,2)3/h5-8,10,17,20H,9,11-14H2,1-4H3/t17-,20+/m0/s1
InChIKeyJVFKGUDRZNISOO-FXAWDEMLSA-N
XLogP3.48
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4aS,10bS)-1'-[(1,4-dimethylpyrazol-5-yl)methyl]-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-azetidine] with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4aS,10bS)-1'-[(1,4-dimethylpyrazol-5-yl)methyl]-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-azetidine]?
The IUPAC name of (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) is (4aS,10bS)-1'-[(1,4-dimethylpyrazol-5-yl)methyl]-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-azetidine].
What is the SMILES notation for (4aS,10bS)-1'-[(1,4-dimethylpyrazol-5-yl)methyl]-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-azetidine]?
The canonical SMILES for (4aS,10bS)-1'-[(1,4-dimethylpyrazol-5-yl)methyl]-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-azetidine] is Cc1cnn(C)c1CN1CC2(CO[C@@H]3c4ccccc4OC(C)(C)[C@H]3C2)C1.
What is the InChIKey of (4aS,10bS)-1'-[(1,4-dimethylpyrazol-5-yl)methyl]-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-azetidine]?
The InChIKey is JVFKGUDRZNISOO-FXAWDEMLSA-N. The full InChI is InChI=1S/C22H29N3O2/c1-15-10-23-24(4)18(15)11-25-12-22(13-25)9-17-20(26-14-22)16-7-5-6-8-19(16)27-21(17,2)3/h5-8,10,17,20H,9,11-14H2,1-4H3/t17-,20+/m0/s1.
What are the key properties of (4aS,10bS)-1'-[(1,4-dimethylpyrazol-5-yl)methyl]-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-azetidine]?
(4aS,10bS)-1'-[(1,4-dimethylpyrazol-5-yl)methyl]-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-azetidine] has a molecular weight of 367.49 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,10bS)-1'-[(1,4-dimethylpyrazol-5-yl)methyl]-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-azetidine] is sourced from PubChem (CID 110143356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).