(4R)-4-[(1R)-1-[6-[1-[(3S,3aR,7aR)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-yl]pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one

C34H41N5O5 — CID 126681026

IUPAC(4R)-4-[(1R)-1-[6-[1-[(3S,3aR,7aR)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-yl]pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one
SMILESCOc1ccc([C@H](C)N2C[C@H]([C@@H](C)Oc3cc(-c4cnn([C@H]5CO[C@@H]6CCCO[C@@H]65)c4)cc4nn(C)c(C)c34)CC2=O)cc1
InChIInChI=1S/C34H41N5O5/c1-20(23-8-10-27(41-5)11-9-23)38-17-25(15-32(38)40)22(3)44-31-14-24(13-28-33(31)21(2)37(4)36-28)26-16-35-39(18-26)29-19-43-30-7-6-12-42-34(29)30/h8-11,13-14,16,18,20,22,25,29-30,34H,6-7,12,15,17,19H2,1-5H3/t20-,22+,25+,29-,30+,34+/m0/s1
InChIKeyYPSLPOXJPWVSIV-KCMLAGNVSA-N
MW599.73 g/mol
LogP5.25
Rot. Bonds8

About (4R)-4-[(1R)-1-[6-[1-[(3S,3aR,7aR)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-yl]pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one

(4R)-4-[(1R)-1-[6-[1-[(3S,3aR,7aR)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-yl]pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one (PubChem CID 126681026) has the molecular formula C34H41N5O5 and a molecular weight of 599.73 g/mol. Its IUPAC name is (4R)-4-[(1R)-1-[6-[1-[(3S,3aR,7aR)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-yl]pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4R)-4-[(1R)-1-[6-[1-[(3S,3aR,7aR)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-yl]pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one
PubChem CID126681026
Molecular FormulaC34H41N5O5
Molecular Weight599.73 g/mol
Exact Mass599.31
IUPAC Name(4R)-4-[(1R)-1-[6-[1-[(3S,3aR,7aR)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-yl]pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one
SMILESCOc1ccc([C@H](C)N2C[C@H]([C@@H](C)Oc3cc(-c4cnn([C@H]5CO[C@@H]6CCCO[C@@H]65)c4)cc4nn(C)c(C)c34)CC2=O)cc1
InChIInChI=1S/C34H41N5O5/c1-20(23-8-10-27(41-5)11-9-23)38-17-25(15-32(38)40)22(3)44-31-14-24(13-28-33(31)21(2)37(4)36-28)26-16-35-39(18-26)29-19-43-30-7-6-12-42-34(29)30/h8-11,13-14,16,18,20,22,25,29-30,34H,6-7,12,15,17,19H2,1-5H3/t20-,22+,25+,29-,30+,34+/m0/s1
InChIKeyYPSLPOXJPWVSIV-KCMLAGNVSA-N
XLogP5.25
TPSA92.87 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.73
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (4R)-4-[(1R)-1-[6-[1-[(3S,3aR,7aR)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-yl]pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(1R)-1-[6-[1-[(3S,3aR,7aR)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-yl]pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one?
The IUPAC name of (4R)-4-[(1R)-1-[6-[1-[(3S,3aR,7aR)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-yl]pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one (CID 126681026) is (4R)-4-[(1R)-1-[6-[1-[(3S,3aR,7aR)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-yl]pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one.
What is the SMILES notation for (4R)-4-[(1R)-1-[6-[1-[(3S,3aR,7aR)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-yl]pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one?
The canonical SMILES for (4R)-4-[(1R)-1-[6-[1-[(3S,3aR,7aR)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-yl]pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one is COc1ccc([C@H](C)N2C[C@H]([C@@H](C)Oc3cc(-c4cnn([C@H]5CO[C@@H]6CCCO[C@@H]65)c4)cc4nn(C)c(C)c34)CC2=O)cc1.
What is the InChIKey of (4R)-4-[(1R)-1-[6-[1-[(3S,3aR,7aR)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-yl]pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one?
The InChIKey is YPSLPOXJPWVSIV-KCMLAGNVSA-N. The full InChI is InChI=1S/C34H41N5O5/c1-20(23-8-10-27(41-5)11-9-23)38-17-25(15-32(38)40)22(3)44-31-14-24(13-28-33(31)21(2)37(4)36-28)26-16-35-39(18-26)29-19-43-30-7-6-12-42-34(29)30/h8-11,13-14,16,18,20,22,25,29-30,34H,6-7,12,15,17,19H2,1-5H3/t20-,22+,25+,29-,30+,34+/m0/s1.
What are the key properties of (4R)-4-[(1R)-1-[6-[1-[(3S,3aR,7aR)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-yl]pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one?
(4R)-4-[(1R)-1-[6-[1-[(3S,3aR,7aR)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-yl]pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one has a molecular weight of 599.73 g/mol, XLogP of 5.25, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(1R)-1-[6-[1-[(3S,3aR,7aR)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-yl]pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one is sourced from PubChem (CID 126681026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).