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

C28H37N3O5 — CID 110161177

IUPAC3-[(3S,4aR,5S,10bR)-1'-(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-pyrrolidine]-5-yl]propanoic acid
SMILESCCn1nc(C(C)C)cc1C(=O)N1CCC[C@]12CO[C@H]1c3ccccc3O[C@@](C)(CCC(=O)O)[C@@H]1C2
InChIInChI=1S/C28H37N3O5/c1-5-31-22(15-21(29-31)18(2)3)26(34)30-14-8-12-28(30)16-20-25(35-17-28)19-9-6-7-10-23(19)36-27(20,4)13-11-24(32)33/h6-7,9-10,15,18,20,25H,5,8,11-14,16-17H2,1-4H3,(H,32,33)/t20-,25+,27+,28+/m1/s1
InChIKeyFUXOEQNLEJCTAW-WVFHAGKJSA-N
MW495.62 g/mol
LogP4.79
Rot. Bonds6

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

3-[(3S,4aR,5S,10bR)-1'-(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-pyrrolidine]-5-yl]propanoic acid (PubChem CID 110161177) has the molecular formula C28H37N3O5 and a molecular weight of 495.62 g/mol. Its IUPAC name is 3-[(3S,4aR,5S,10bR)-1'-(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)-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'-(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-pyrrolidine]-5-yl]propanoic acid
PubChem CID110161177
Molecular FormulaC28H37N3O5
Molecular Weight495.62 g/mol
Exact Mass495.27
IUPAC Name3-[(3S,4aR,5S,10bR)-1'-(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-pyrrolidine]-5-yl]propanoic acid
SMILESCCn1nc(C(C)C)cc1C(=O)N1CCC[C@]12CO[C@H]1c3ccccc3O[C@@](C)(CCC(=O)O)[C@@H]1C2
InChIInChI=1S/C28H37N3O5/c1-5-31-22(15-21(29-31)18(2)3)26(34)30-14-8-12-28(30)16-20-25(35-17-28)19-9-6-7-10-23(19)36-27(20,4)13-11-24(32)33/h6-7,9-10,15,18,20,25H,5,8,11-14,16-17H2,1-4H3,(H,32,33)/t20-,25+,27+,28+/m1/s1
InChIKeyFUXOEQNLEJCTAW-WVFHAGKJSA-N
XLogP4.79
TPSA93.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.62
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[(3S,4aR,5S,10bR)-1'-(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)-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'-(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)-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'-(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-pyrrolidine]-5-yl]propanoic acid (CID 110161177) is 3-[(3S,4aR,5S,10bR)-1'-(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)-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'-(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)-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'-(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-pyrrolidine]-5-yl]propanoic acid is CCn1nc(C(C)C)cc1C(=O)N1CCC[C@]12CO[C@H]1c3ccccc3O[C@@](C)(CCC(=O)O)[C@@H]1C2.
What is the InChIKey of 3-[(3S,4aR,5S,10bR)-1'-(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-pyrrolidine]-5-yl]propanoic acid?
The InChIKey is FUXOEQNLEJCTAW-WVFHAGKJSA-N. The full InChI is InChI=1S/C28H37N3O5/c1-5-31-22(15-21(29-31)18(2)3)26(34)30-14-8-12-28(30)16-20-25(35-17-28)19-9-6-7-10-23(19)36-27(20,4)13-11-24(32)33/h6-7,9-10,15,18,20,25H,5,8,11-14,16-17H2,1-4H3,(H,32,33)/t20-,25+,27+,28+/m1/s1.
What are the key properties of 3-[(3S,4aR,5S,10bR)-1'-(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-pyrrolidine]-5-yl]propanoic acid?
3-[(3S,4aR,5S,10bR)-1'-(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-pyrrolidine]-5-yl]propanoic acid has a molecular weight of 495.62 g/mol, XLogP of 4.79, 6 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'-(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-pyrrolidine]-5-yl]propanoic acid is sourced from PubChem (CID 110161177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).