3-[3-(3,5-dimethylpyrazol-1-yl)-5-[4-(6-methyl-5-oxoheptanoyl)piperazin-1-yl]phenyl]-4-[3-[2-(1,2,5,6,7,8-hexahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid

C41H59N7O4 — CID 178050122

IUPAC3-[3-(3,5-dimethylpyrazol-1-yl)-5-[4-(6-methyl-5-oxoheptanoyl)piperazin-1-yl]phenyl]-4-[3-[2-(1,2,5,6,7,8-hexahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
SMILESCc1cc(C)n(-c2cc(C(CC(=O)O)CN3CCC(CCC4C=CC5=C(NCCC5)N4)C3)cc(N3CCN(C(=O)CCCC(=O)C(C)C)CC3)c2)n1
InChIInChI=1S/C41H59N7O4/c1-28(2)38(49)8-5-9-39(50)47-19-17-46(18-20-47)36-22-33(23-37(25-36)48-30(4)21-29(3)44-48)34(24-40(51)52)27-45-16-14-31(26-45)10-12-35-13-11-32-7-6-15-42-41(32)43-35/h11,13,21-23,25,28,31,34-35,42-43H,5-10,12,14-20,24,26-27H2,1-4H3,(H,51,52)
InChIKeyLLIJRIGVLOUYQW-UHFFFAOYSA-N
MW713.97 g/mol
LogP5.32
Rot. Bonds15

About 3-[3-(3,5-dimethylpyrazol-1-yl)-5-[4-(6-methyl-5-oxoheptanoyl)piperazin-1-yl]phenyl]-4-[3-[2-(1,2,5,6,7,8-hexahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid

3-[3-(3,5-dimethylpyrazol-1-yl)-5-[4-(6-methyl-5-oxoheptanoyl)piperazin-1-yl]phenyl]-4-[3-[2-(1,2,5,6,7,8-hexahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid (PubChem CID 178050122) has the molecular formula C41H59N7O4 and a molecular weight of 713.97 g/mol. Its IUPAC name is 3-[3-(3,5-dimethylpyrazol-1-yl)-5-[4-(6-methyl-5-oxoheptanoyl)piperazin-1-yl]phenyl]-4-[3-[2-(1,2,5,6,7,8-hexahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid.

Molecular Properties

Compound Name3-[3-(3,5-dimethylpyrazol-1-yl)-5-[4-(6-methyl-5-oxoheptanoyl)piperazin-1-yl]phenyl]-4-[3-[2-(1,2,5,6,7,8-hexahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
PubChem CID178050122
Molecular FormulaC41H59N7O4
Molecular Weight713.97 g/mol
Exact Mass713.46
IUPAC Name3-[3-(3,5-dimethylpyrazol-1-yl)-5-[4-(6-methyl-5-oxoheptanoyl)piperazin-1-yl]phenyl]-4-[3-[2-(1,2,5,6,7,8-hexahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
SMILESCc1cc(C)n(-c2cc(C(CC(=O)O)CN3CCC(CCC4C=CC5=C(NCCC5)N4)C3)cc(N3CCN(C(=O)CCCC(=O)C(C)C)CC3)c2)n1
InChIInChI=1S/C41H59N7O4/c1-28(2)38(49)8-5-9-39(50)47-19-17-46(18-20-47)36-22-33(23-37(25-36)48-30(4)21-29(3)44-48)34(24-40(51)52)27-45-16-14-31(26-45)10-12-35-13-11-32-7-6-15-42-41(32)43-35/h11,13,21-23,25,28,31,34-35,42-43H,5-10,12,14-20,24,26-27H2,1-4H3,(H,51,52)
InChIKeyLLIJRIGVLOUYQW-UHFFFAOYSA-N
XLogP5.32
TPSA123.04 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.97
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 3-[3-(3,5-dimethylpyrazol-1-yl)-5-[4-(6-methyl-5-oxoheptanoyl)piperazin-1-yl]phenyl]-4-[3-[2-(1,2,5,6,7,8-hexahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid with MolForge

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Related Compounds

(3S)-3-[3-[4-(5-amino-5-oxopentanoyl)piperazin-1-yl]-5-(3,5-dimethylpyrazol-1-yl)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
CID 178049647
5-[4-[3-[1-carboxy-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yloxymethyl)pyrrolidin-1-yl]propan-2-yl]-5-(3,5-dimethylpyrazol-1-yl)phenyl]piperazin-1-yl]-5-oxopentanoic acid
CID 171807456
3-[3-(3,5-dimethylpyrazol-1-yl)-5-[4-(5-oxopentanoyl)piperazin-1-yl]phenyl]-4-[3-[2-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
CID 178050043
(3S)-3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
CID 134279828
(3S)-3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
CID 134279823
(3S)-3-[3-[4-[(4-amino-4-oxobutanoyl)amino]piperidin-1-yl]-5-(3,5-dimethylpyrazol-1-yl)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
CID 178049934
methyl (3R)-3-[3-(3,5-dimethylpyrazol-1-yl)-5-piperazin-1-ylphenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate
CID 171807669
5-[4-[3-(3,5-dimethylpyrazol-1-yl)-5-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yloxymethyl)pyrrolidin-1-yl]butan-2-yl]phenyl]piperazin-1-yl]-5-oxopentanal;formic acid;methanamine
CID 171807613
butane;ethane;methyl 3-[3-[4-[5-[2-[2-[2-[2-[[4-aminobutyl-(propanoylamino)carbamoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoyl]piperazin-1-yl]-5-(3,5-dimethylpyrazol-1-yl)phenyl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate
CID 178049944
5-[4-[3-(3,5-dichlorophenyl)-5-[(2S)-4-methoxy-4-oxo-1-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butan-2-yl]phenyl]piperazin-1-yl]-5-oxopentanoic acid
CID 178049585
3-[3-[3-(fluoromethyl)-5-methylpyrazol-1-yl]phenyl]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
CID 131985458
methyl (3S)-4-[(3R)-3-[2-(6-amino-5-methoxy-2-pyridinyl)ethyl]pyrrolidin-1-yl]-3-[3-(3,5-dimethylpyrazol-1-yl)-5-piperazin-1-ylphenyl]butanoate
CID 171807726

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,5-dimethylpyrazol-1-yl)-5-[4-(6-methyl-5-oxoheptanoyl)piperazin-1-yl]phenyl]-4-[3-[2-(1,2,5,6,7,8-hexahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid?
The IUPAC name of 3-[3-(3,5-dimethylpyrazol-1-yl)-5-[4-(6-methyl-5-oxoheptanoyl)piperazin-1-yl]phenyl]-4-[3-[2-(1,2,5,6,7,8-hexahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid (CID 178050122) is 3-[3-(3,5-dimethylpyrazol-1-yl)-5-[4-(6-methyl-5-oxoheptanoyl)piperazin-1-yl]phenyl]-4-[3-[2-(1,2,5,6,7,8-hexahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid.
What is the SMILES notation for 3-[3-(3,5-dimethylpyrazol-1-yl)-5-[4-(6-methyl-5-oxoheptanoyl)piperazin-1-yl]phenyl]-4-[3-[2-(1,2,5,6,7,8-hexahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid?
The canonical SMILES for 3-[3-(3,5-dimethylpyrazol-1-yl)-5-[4-(6-methyl-5-oxoheptanoyl)piperazin-1-yl]phenyl]-4-[3-[2-(1,2,5,6,7,8-hexahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid is Cc1cc(C)n(-c2cc(C(CC(=O)O)CN3CCC(CCC4C=CC5=C(NCCC5)N4)C3)cc(N3CCN(C(=O)CCCC(=O)C(C)C)CC3)c2)n1.
What is the InChIKey of 3-[3-(3,5-dimethylpyrazol-1-yl)-5-[4-(6-methyl-5-oxoheptanoyl)piperazin-1-yl]phenyl]-4-[3-[2-(1,2,5,6,7,8-hexahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid?
The InChIKey is LLIJRIGVLOUYQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H59N7O4/c1-28(2)38(49)8-5-9-39(50)47-19-17-46(18-20-47)36-22-33(23-37(25-36)48-30(4)21-29(3)44-48)34(24-40(51)52)27-45-16-14-31(26-45)10-12-35-13-11-32-7-6-15-42-41(32)43-35/h11,13,21-23,25,28,31,34-35,42-43H,5-10,12,14-20,24,26-27H2,1-4H3,(H,51,52).
What are the key properties of 3-[3-(3,5-dimethylpyrazol-1-yl)-5-[4-(6-methyl-5-oxoheptanoyl)piperazin-1-yl]phenyl]-4-[3-[2-(1,2,5,6,7,8-hexahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid?
3-[3-(3,5-dimethylpyrazol-1-yl)-5-[4-(6-methyl-5-oxoheptanoyl)piperazin-1-yl]phenyl]-4-[3-[2-(1,2,5,6,7,8-hexahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid has a molecular weight of 713.97 g/mol, XLogP of 5.32, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,5-dimethylpyrazol-1-yl)-5-[4-(6-methyl-5-oxoheptanoyl)piperazin-1-yl]phenyl]-4-[3-[2-(1,2,5,6,7,8-hexahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid is sourced from PubChem (CID 178050122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).