3-(3-imidazol-1-ylphenyl)-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid

C27H33N5O2 — CID 121246982

IUPAC3-(3-imidazol-1-ylphenyl)-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
SMILESO=C(O)CC(CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccc(-n2ccnc2)c1
InChIInChI=1S/C27H33N5O2/c33-26(34)16-23(22-3-1-5-25(15-22)32-14-12-28-19-32)18-31-13-10-20(17-31)6-8-24-9-7-21-4-2-11-29-27(21)30-24/h1,3,5,7,9,12,14-15,19-20,23H,2,4,6,8,10-11,13,16-18H2,(H,29,30)(H,33,34)/t20-,23?/m1/s1
InChIKeyNTOCWOHJTCYCPV-PPUHSXQSSA-N
MW459.59 g/mol
LogP4.14
Rot. Bonds9

About 3-(3-imidazol-1-ylphenyl)-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid

3-(3-imidazol-1-ylphenyl)-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid (PubChem CID 121246982) has the molecular formula C27H33N5O2 and a molecular weight of 459.59 g/mol. Its IUPAC name is 3-(3-imidazol-1-ylphenyl)-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid.

Molecular Properties

Compound Name3-(3-imidazol-1-ylphenyl)-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
PubChem CID121246982
Molecular FormulaC27H33N5O2
Molecular Weight459.59 g/mol
Exact Mass459.26
IUPAC Name3-(3-imidazol-1-ylphenyl)-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
SMILESO=C(O)CC(CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccc(-n2ccnc2)c1
InChIInChI=1S/C27H33N5O2/c33-26(34)16-23(22-3-1-5-25(15-22)32-14-12-28-19-32)18-31-13-10-20(17-31)6-8-24-9-7-21-4-2-11-29-27(21)30-24/h1,3,5,7,9,12,14-15,19-20,23H,2,4,6,8,10-11,13,16-18H2,(H,29,30)(H,33,34)/t20-,23?/m1/s1
InChIKeyNTOCWOHJTCYCPV-PPUHSXQSSA-N
XLogP4.14
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-(3-imidazol-1-ylphenyl)-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid with MolForge

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Related Compounds

Gsk-3008348
CID 86272868
(S)-3-Pyrimidin-5-yl-9-(5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl)-nonanoic acid
CID 9929222
(2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[(4-imidazo[1,2-a]pyridin-3-ylpiperidin-1-yl)methyl]pyrrolidin-1-yl]propanoic acid
CID 20664161
Gsk3008348 free base
CID 86272865
(3S)-3-[3-(2,5-dimethyl-1H-imidazol-4-yl)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
CID 121246727
(3S)-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-3-[3-(triazol-1-yl)phenyl]butanoic acid
CID 131985489
(3S)-3-[3-(3-methyl-1,2,4-triazol-4-yl)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
CID 131985494
(3S)-3-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
CID 137480037
3-(6-Amino-3-pyridinyl)-2-(1-cyclohexylimidazol-4-yl)propanoic acid
CID 11702405
3-(6-Aminopyridin-3-yl)-2-(1-cyclopentyl-1H-imidazol-4-yl)propionic acid
CID 69252172
(3S)-3-[3-(3-methylpyrazol-1-yl)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
CID 145982847
(3S)-3-(3-pyrazol-1-ylphenyl)-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
CID 145982905

Frequently Asked Questions

What is the IUPAC name of 3-(3-imidazol-1-ylphenyl)-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid?
The IUPAC name of 3-(3-imidazol-1-ylphenyl)-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid (CID 121246982) is 3-(3-imidazol-1-ylphenyl)-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid.
What is the SMILES notation for 3-(3-imidazol-1-ylphenyl)-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid?
The canonical SMILES for 3-(3-imidazol-1-ylphenyl)-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid is O=C(O)CC(CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccc(-n2ccnc2)c1.
What is the InChIKey of 3-(3-imidazol-1-ylphenyl)-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid?
The InChIKey is NTOCWOHJTCYCPV-PPUHSXQSSA-N. The full InChI is InChI=1S/C27H33N5O2/c33-26(34)16-23(22-3-1-5-25(15-22)32-14-12-28-19-32)18-31-13-10-20(17-31)6-8-24-9-7-21-4-2-11-29-27(21)30-24/h1,3,5,7,9,12,14-15,19-20,23H,2,4,6,8,10-11,13,16-18H2,(H,29,30)(H,33,34)/t20-,23?/m1/s1.
What are the key properties of 3-(3-imidazol-1-ylphenyl)-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid?
3-(3-imidazol-1-ylphenyl)-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid has a molecular weight of 459.59 g/mol, XLogP of 4.14, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-imidazol-1-ylphenyl)-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid is sourced from PubChem (CID 121246982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).