3-[(3S,4aR,5S,10bR)-1'-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-pyrrolidine]-5-yl]propanoic acid

C26H33N3O5 — CID 110161077

IUPAC3-[(3S,4aR,5S,10bR)-1'-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-pyrrolidine]-5-yl]propanoic acid
SMILESCc1cc(C)n(CC(=O)N2CCC[C@]23CO[C@H]2c4ccccc4O[C@@](C)(CCC(=O)O)[C@@H]2C3)n1
InChIInChI=1S/C26H33N3O5/c1-17-13-18(2)29(27-17)15-22(30)28-12-6-10-26(28)14-20-24(33-16-26)19-7-4-5-8-21(19)34-25(20,3)11-9-23(31)32/h4-5,7-8,13,20,24H,6,9-12,14-16H2,1-3H3,(H,31,32)/t20-,24+,25+,26+/m1/s1
InChIKeyDVQMVOHIYZMQHE-CHQQOIJLSA-N
MW467.57 g/mol
LogP3.65
Rot. Bonds5

About 3-[(3S,4aR,5S,10bR)-1'-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-pyrrolidine]-5-yl]propanoic acid

3-[(3S,4aR,5S,10bR)-1'-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-pyrrolidine]-5-yl]propanoic acid (PubChem CID 110161077) has the molecular formula C26H33N3O5 and a molecular weight of 467.57 g/mol. Its IUPAC name is 3-[(3S,4aR,5S,10bR)-1'-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-pyrrolidine]-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3S,4aR,5S,10bR)-1'-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-pyrrolidine]-5-yl]propanoic acid
PubChem CID110161077
Molecular FormulaC26H33N3O5
Molecular Weight467.57 g/mol
Exact Mass467.24
IUPAC Name3-[(3S,4aR,5S,10bR)-1'-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-pyrrolidine]-5-yl]propanoic acid
SMILESCc1cc(C)n(CC(=O)N2CCC[C@]23CO[C@H]2c4ccccc4O[C@@](C)(CCC(=O)O)[C@@H]2C3)n1
InChIInChI=1S/C26H33N3O5/c1-17-13-18(2)29(27-17)15-22(30)28-12-6-10-26(28)14-20-24(33-16-26)19-7-4-5-8-21(19)34-25(20,3)11-9-23(31)32/h4-5,7-8,13,20,24H,6,9-12,14-16H2,1-3H3,(H,31,32)/t20-,24+,25+,26+/m1/s1
InChIKeyDVQMVOHIYZMQHE-CHQQOIJLSA-N
XLogP3.65
TPSA93.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[(3S,4aR,5S,10bR)-1'-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-pyrrolidine]-5-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4aR,5S,10bR)-1'-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-pyrrolidine]-5-yl]propanoic acid?
The IUPAC name of 3-[(3S,4aR,5S,10bR)-1'-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-pyrrolidine]-5-yl]propanoic acid (CID 110161077) is 3-[(3S,4aR,5S,10bR)-1'-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-pyrrolidine]-5-yl]propanoic acid.
What is the SMILES notation for 3-[(3S,4aR,5S,10bR)-1'-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-pyrrolidine]-5-yl]propanoic acid?
The canonical SMILES for 3-[(3S,4aR,5S,10bR)-1'-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-pyrrolidine]-5-yl]propanoic acid is Cc1cc(C)n(CC(=O)N2CCC[C@]23CO[C@H]2c4ccccc4O[C@@](C)(CCC(=O)O)[C@@H]2C3)n1.
What is the InChIKey of 3-[(3S,4aR,5S,10bR)-1'-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-pyrrolidine]-5-yl]propanoic acid?
The InChIKey is DVQMVOHIYZMQHE-CHQQOIJLSA-N. The full InChI is InChI=1S/C26H33N3O5/c1-17-13-18(2)29(27-17)15-22(30)28-12-6-10-26(28)14-20-24(33-16-26)19-7-4-5-8-21(19)34-25(20,3)11-9-23(31)32/h4-5,7-8,13,20,24H,6,9-12,14-16H2,1-3H3,(H,31,32)/t20-,24+,25+,26+/m1/s1.
What are the key properties of 3-[(3S,4aR,5S,10bR)-1'-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-pyrrolidine]-5-yl]propanoic acid?
3-[(3S,4aR,5S,10bR)-1'-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-pyrrolidine]-5-yl]propanoic acid has a molecular weight of 467.57 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,4aR,5S,10bR)-1'-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-pyrrolidine]-5-yl]propanoic acid is sourced from PubChem (CID 110161077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).