4-[3-(3-carbamimidoylphenyl)-1-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-2-oxoquinolin-7-yl]oxybutanoic acid

C32H42N4O4 — CID 20759104

IUPAC4-[3-(3-carbamimidoylphenyl)-1-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-2-oxoquinolin-7-yl]oxybutanoic acid
SMILES[H]/N=C(\N)c1cccc(-c2cc3ccc(OCCCC(=O)O)cc3n(CCCCCN3[C@H](C)CCC[C@@H]3C)c2=O)c1
InChIInChI=1S/C32H42N4O4/c1-22-9-6-10-23(2)35(22)16-4-3-5-17-36-29-21-27(40-18-8-13-30(37)38)15-14-25(29)20-28(32(36)39)24-11-7-12-26(19-24)31(33)34/h7,11-12,14-15,19-23H,3-6,8-10,13,16-18H2,1-2H3,(H3,33,34)(H,37,38)/t22-,23+
InChIKeyLDJGZQAEUDWEHP-ZRZAMGCNSA-N
MW546.71 g/mol
LogP5.63
Rot. Bonds13

About 4-[3-(3-carbamimidoylphenyl)-1-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-2-oxoquinolin-7-yl]oxybutanoic acid

4-[3-(3-carbamimidoylphenyl)-1-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-2-oxoquinolin-7-yl]oxybutanoic acid (PubChem CID 20759104) has the molecular formula C32H42N4O4 and a molecular weight of 546.71 g/mol. Its IUPAC name is 4-[3-(3-carbamimidoylphenyl)-1-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-2-oxoquinolin-7-yl]oxybutanoic acid.

Molecular Properties

Compound Name4-[3-(3-carbamimidoylphenyl)-1-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-2-oxoquinolin-7-yl]oxybutanoic acid
PubChem CID20759104
Molecular FormulaC32H42N4O4
Molecular Weight546.71 g/mol
Exact Mass546.32
IUPAC Name4-[3-(3-carbamimidoylphenyl)-1-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-2-oxoquinolin-7-yl]oxybutanoic acid
SMILES[H]/N=C(\N)c1cccc(-c2cc3ccc(OCCCC(=O)O)cc3n(CCCCCN3[C@H](C)CCC[C@@H]3C)c2=O)c1
InChIInChI=1S/C32H42N4O4/c1-22-9-6-10-23(2)35(22)16-4-3-5-17-36-29-21-27(40-18-8-13-30(37)38)15-14-25(29)20-28(32(36)39)24-11-7-12-26(19-24)31(33)34/h7,11-12,14-15,19-23H,3-6,8-10,13,16-18H2,1-2H3,(H3,33,34)(H,37,38)/t22-,23+
InChIKeyLDJGZQAEUDWEHP-ZRZAMGCNSA-N
XLogP5.63
TPSA121.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.71
LogP ≤ 55.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-carbamimidoylphenyl)-1-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-2-oxoquinolin-7-yl]oxybutanoic acid?
The IUPAC name of 4-[3-(3-carbamimidoylphenyl)-1-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-2-oxoquinolin-7-yl]oxybutanoic acid (CID 20759104) is 4-[3-(3-carbamimidoylphenyl)-1-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-2-oxoquinolin-7-yl]oxybutanoic acid.
What is the SMILES notation for 4-[3-(3-carbamimidoylphenyl)-1-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-2-oxoquinolin-7-yl]oxybutanoic acid?
The canonical SMILES for 4-[3-(3-carbamimidoylphenyl)-1-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-2-oxoquinolin-7-yl]oxybutanoic acid is [H]/N=C(\N)c1cccc(-c2cc3ccc(OCCCC(=O)O)cc3n(CCCCCN3[C@H](C)CCC[C@@H]3C)c2=O)c1.
What is the InChIKey of 4-[3-(3-carbamimidoylphenyl)-1-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-2-oxoquinolin-7-yl]oxybutanoic acid?
The InChIKey is LDJGZQAEUDWEHP-ZRZAMGCNSA-N. The full InChI is InChI=1S/C32H42N4O4/c1-22-9-6-10-23(2)35(22)16-4-3-5-17-36-29-21-27(40-18-8-13-30(37)38)15-14-25(29)20-28(32(36)39)24-11-7-12-26(19-24)31(33)34/h7,11-12,14-15,19-23H,3-6,8-10,13,16-18H2,1-2H3,(H3,33,34)(H,37,38)/t22-,23+.
What are the key properties of 4-[3-(3-carbamimidoylphenyl)-1-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-2-oxoquinolin-7-yl]oxybutanoic acid?
4-[3-(3-carbamimidoylphenyl)-1-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-2-oxoquinolin-7-yl]oxybutanoic acid has a molecular weight of 546.71 g/mol, XLogP of 5.63, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-carbamimidoylphenyl)-1-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-2-oxoquinolin-7-yl]oxybutanoic acid is sourced from PubChem (CID 20759104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).