2-[4-hydroxy-4-[4-[[8-[2-[4-hydroxy-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetyl]oxy-6,7-dihydro-5H-1,8-naphthyridin-2-yl]methyl]cyclohexanecarbonyl]piperidin-1-yl]acetic acid

C42H59N7O8 — CID 146607894

IUPAC2-[4-hydroxy-4-[4-[[8-[2-[4-hydroxy-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetyl]oxy-6,7-dihydro-5H-1,8-naphthyridin-2-yl]methyl]cyclohexanecarbonyl]piperidin-1-yl]acetic acid
SMILESO=C(O)CN1CCC(O)(C(=O)C2CCC(Cc3ccc4c(n3)N(OC(=O)CN3CCC(O)(C(=O)NCCCc5ccc6c(n5)NCCC6)CC3)CCC4)CC2)CC1
InChIInChI=1S/C42H59N7O8/c50-35(51)27-47-22-15-41(55,16-23-47)37(53)30-9-7-29(8-10-30)26-34-14-12-32-5-3-21-49(39(32)46-34)57-36(52)28-48-24-17-42(56,18-25-48)40(54)44-20-2-6-33-13-11-31-4-1-19-43-38(31)45-33/h11-14,29-30,55-56H,1-10,15-28H2,(H,43,45)(H,44,54)(H,50,51)
InChIKeyMLYZLOWOOKUYEW-UHFFFAOYSA-N
MW789.97 g/mol
LogP2.45
Rot. Bonds14

About 2-[4-hydroxy-4-[4-[[8-[2-[4-hydroxy-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetyl]oxy-6,7-dihydro-5H-1,8-naphthyridin-2-yl]methyl]cyclohexanecarbonyl]piperidin-1-yl]acetic acid

2-[4-hydroxy-4-[4-[[8-[2-[4-hydroxy-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetyl]oxy-6,7-dihydro-5H-1,8-naphthyridin-2-yl]methyl]cyclohexanecarbonyl]piperidin-1-yl]acetic acid (PubChem CID 146607894) has the molecular formula C42H59N7O8 and a molecular weight of 789.97 g/mol. Its IUPAC name is 2-[4-hydroxy-4-[4-[[8-[2-[4-hydroxy-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetyl]oxy-6,7-dihydro-5H-1,8-naphthyridin-2-yl]methyl]cyclohexanecarbonyl]piperidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-hydroxy-4-[4-[[8-[2-[4-hydroxy-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetyl]oxy-6,7-dihydro-5H-1,8-naphthyridin-2-yl]methyl]cyclohexanecarbonyl]piperidin-1-yl]acetic acid
PubChem CID146607894
Molecular FormulaC42H59N7O8
Molecular Weight789.97 g/mol
Exact Mass789.44
IUPAC Name2-[4-hydroxy-4-[4-[[8-[2-[4-hydroxy-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetyl]oxy-6,7-dihydro-5H-1,8-naphthyridin-2-yl]methyl]cyclohexanecarbonyl]piperidin-1-yl]acetic acid
SMILESO=C(O)CN1CCC(O)(C(=O)C2CCC(Cc3ccc4c(n3)N(OC(=O)CN3CCC(O)(C(=O)NCCCc5ccc6c(n5)NCCC6)CC3)CCC4)CC2)CC1
InChIInChI=1S/C42H59N7O8/c50-35(51)27-47-22-15-41(55,16-23-47)37(53)30-9-7-29(8-10-30)26-34-14-12-32-5-3-21-49(39(32)46-34)57-36(52)28-48-24-17-42(56,18-25-48)40(54)44-20-2-6-33-13-11-31-4-1-19-43-38(31)45-33/h11-14,29-30,55-56H,1-10,15-28H2,(H,43,45)(H,44,54)(H,50,51)
InChIKeyMLYZLOWOOKUYEW-UHFFFAOYSA-N
XLogP2.45
TPSA197.76 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.97
LogP ≤ 52.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2-[4-hydroxy-4-[4-[[8-[2-[4-hydroxy-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetyl]oxy-6,7-dihydro-5H-1,8-naphthyridin-2-yl]methyl]cyclohexanecarbonyl]piperidin-1-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-hydroxy-4-[4-[[8-[2-[4-hydroxy-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetyl]oxy-6,7-dihydro-5H-1,8-naphthyridin-2-yl]methyl]cyclohexanecarbonyl]piperidin-1-yl]acetic acid?
The IUPAC name of 2-[4-hydroxy-4-[4-[[8-[2-[4-hydroxy-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetyl]oxy-6,7-dihydro-5H-1,8-naphthyridin-2-yl]methyl]cyclohexanecarbonyl]piperidin-1-yl]acetic acid (CID 146607894) is 2-[4-hydroxy-4-[4-[[8-[2-[4-hydroxy-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetyl]oxy-6,7-dihydro-5H-1,8-naphthyridin-2-yl]methyl]cyclohexanecarbonyl]piperidin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-hydroxy-4-[4-[[8-[2-[4-hydroxy-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetyl]oxy-6,7-dihydro-5H-1,8-naphthyridin-2-yl]methyl]cyclohexanecarbonyl]piperidin-1-yl]acetic acid?
The canonical SMILES for 2-[4-hydroxy-4-[4-[[8-[2-[4-hydroxy-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetyl]oxy-6,7-dihydro-5H-1,8-naphthyridin-2-yl]methyl]cyclohexanecarbonyl]piperidin-1-yl]acetic acid is O=C(O)CN1CCC(O)(C(=O)C2CCC(Cc3ccc4c(n3)N(OC(=O)CN3CCC(O)(C(=O)NCCCc5ccc6c(n5)NCCC6)CC3)CCC4)CC2)CC1.
What is the InChIKey of 2-[4-hydroxy-4-[4-[[8-[2-[4-hydroxy-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetyl]oxy-6,7-dihydro-5H-1,8-naphthyridin-2-yl]methyl]cyclohexanecarbonyl]piperidin-1-yl]acetic acid?
The InChIKey is MLYZLOWOOKUYEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H59N7O8/c50-35(51)27-47-22-15-41(55,16-23-47)37(53)30-9-7-29(8-10-30)26-34-14-12-32-5-3-21-49(39(32)46-34)57-36(52)28-48-24-17-42(56,18-25-48)40(54)44-20-2-6-33-13-11-31-4-1-19-43-38(31)45-33/h11-14,29-30,55-56H,1-10,15-28H2,(H,43,45)(H,44,54)(H,50,51).
What are the key properties of 2-[4-hydroxy-4-[4-[[8-[2-[4-hydroxy-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetyl]oxy-6,7-dihydro-5H-1,8-naphthyridin-2-yl]methyl]cyclohexanecarbonyl]piperidin-1-yl]acetic acid?
2-[4-hydroxy-4-[4-[[8-[2-[4-hydroxy-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetyl]oxy-6,7-dihydro-5H-1,8-naphthyridin-2-yl]methyl]cyclohexanecarbonyl]piperidin-1-yl]acetic acid has a molecular weight of 789.97 g/mol, XLogP of 2.45, 14 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-hydroxy-4-[4-[[8-[2-[4-hydroxy-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperidin-1-yl]acetyl]oxy-6,7-dihydro-5H-1,8-naphthyridin-2-yl]methyl]cyclohexanecarbonyl]piperidin-1-yl]acetic acid is sourced from PubChem (CID 146607894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).