2-[2-oxo-4-[4-[[8-[2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperazin-1-yl]acetyl]oxy-6,7-dihydro-5H-1,8-naphthyridin-2-yl]methyl]piperidine-1-carbonyl]piperazin-1-yl]acetic acid

C39H54N10O7 — CID 146607871

IUPAC2-[2-oxo-4-[4-[[8-[2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperazin-1-yl]acetyl]oxy-6,7-dihydro-5H-1,8-naphthyridin-2-yl]methyl]piperidine-1-carbonyl]piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(C(=O)N2CCC(Cc3ccc4c(n3)N(OC(=O)CN3CCN(C(=O)NCCCc5ccc6c(n5)NCCC6)CC3)CCC4)CC2)CC1=O
InChIInChI=1S/C39H54N10O7/c50-33-25-48(23-22-47(33)26-34(51)52)39(55)46-16-11-28(12-17-46)24-32-10-8-30-5-3-15-49(37(30)43-32)56-35(53)27-44-18-20-45(21-19-44)38(54)41-14-2-6-31-9-7-29-4-1-13-40-36(29)42-31/h7-10,28H,1-6,11-27H2,(H,40,42)(H,41,54)(H,51,52)
InChIKeyZZWUUOBNCIZAEB-UHFFFAOYSA-N
MW774.92 g/mol
LogP1.61
Rot. Bonds11

About 2-[2-oxo-4-[4-[[8-[2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperazin-1-yl]acetyl]oxy-6,7-dihydro-5H-1,8-naphthyridin-2-yl]methyl]piperidine-1-carbonyl]piperazin-1-yl]acetic acid

2-[2-oxo-4-[4-[[8-[2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperazin-1-yl]acetyl]oxy-6,7-dihydro-5H-1,8-naphthyridin-2-yl]methyl]piperidine-1-carbonyl]piperazin-1-yl]acetic acid (PubChem CID 146607871) has the molecular formula C39H54N10O7 and a molecular weight of 774.92 g/mol. Its IUPAC name is 2-[2-oxo-4-[4-[[8-[2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperazin-1-yl]acetyl]oxy-6,7-dihydro-5H-1,8-naphthyridin-2-yl]methyl]piperidine-1-carbonyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-oxo-4-[4-[[8-[2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperazin-1-yl]acetyl]oxy-6,7-dihydro-5H-1,8-naphthyridin-2-yl]methyl]piperidine-1-carbonyl]piperazin-1-yl]acetic acid
PubChem CID146607871
Molecular FormulaC39H54N10O7
Molecular Weight774.92 g/mol
Exact Mass774.42
IUPAC Name2-[2-oxo-4-[4-[[8-[2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperazin-1-yl]acetyl]oxy-6,7-dihydro-5H-1,8-naphthyridin-2-yl]methyl]piperidine-1-carbonyl]piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(C(=O)N2CCC(Cc3ccc4c(n3)N(OC(=O)CN3CCN(C(=O)NCCCc5ccc6c(n5)NCCC6)CC3)CCC4)CC2)CC1=O
InChIInChI=1S/C39H54N10O7/c50-33-25-48(23-22-47(33)26-34(51)52)39(55)46-16-11-28(12-17-46)24-32-10-8-30-5-3-15-49(37(30)43-32)56-35(53)27-44-18-20-45(21-19-44)38(54)41-14-2-6-31-9-7-29-4-1-13-40-36(29)42-31/h7-10,28H,1-6,11-27H2,(H,40,42)(H,41,54)(H,51,52)
InChIKeyZZWUUOBNCIZAEB-UHFFFAOYSA-N
XLogP1.61
TPSA184.09 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.92
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-4-[4-[[8-[2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperazin-1-yl]acetyl]oxy-6,7-dihydro-5H-1,8-naphthyridin-2-yl]methyl]piperidine-1-carbonyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[2-oxo-4-[4-[[8-[2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperazin-1-yl]acetyl]oxy-6,7-dihydro-5H-1,8-naphthyridin-2-yl]methyl]piperidine-1-carbonyl]piperazin-1-yl]acetic acid (CID 146607871) is 2-[2-oxo-4-[4-[[8-[2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperazin-1-yl]acetyl]oxy-6,7-dihydro-5H-1,8-naphthyridin-2-yl]methyl]piperidine-1-carbonyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[2-oxo-4-[4-[[8-[2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperazin-1-yl]acetyl]oxy-6,7-dihydro-5H-1,8-naphthyridin-2-yl]methyl]piperidine-1-carbonyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[2-oxo-4-[4-[[8-[2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperazin-1-yl]acetyl]oxy-6,7-dihydro-5H-1,8-naphthyridin-2-yl]methyl]piperidine-1-carbonyl]piperazin-1-yl]acetic acid is O=C(O)CN1CCN(C(=O)N2CCC(Cc3ccc4c(n3)N(OC(=O)CN3CCN(C(=O)NCCCc5ccc6c(n5)NCCC6)CC3)CCC4)CC2)CC1=O.
What is the InChIKey of 2-[2-oxo-4-[4-[[8-[2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperazin-1-yl]acetyl]oxy-6,7-dihydro-5H-1,8-naphthyridin-2-yl]methyl]piperidine-1-carbonyl]piperazin-1-yl]acetic acid?
The InChIKey is ZZWUUOBNCIZAEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H54N10O7/c50-33-25-48(23-22-47(33)26-34(51)52)39(55)46-16-11-28(12-17-46)24-32-10-8-30-5-3-15-49(37(30)43-32)56-35(53)27-44-18-20-45(21-19-44)38(54)41-14-2-6-31-9-7-29-4-1-13-40-36(29)42-31/h7-10,28H,1-6,11-27H2,(H,40,42)(H,41,54)(H,51,52).
What are the key properties of 2-[2-oxo-4-[4-[[8-[2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperazin-1-yl]acetyl]oxy-6,7-dihydro-5H-1,8-naphthyridin-2-yl]methyl]piperidine-1-carbonyl]piperazin-1-yl]acetic acid?
2-[2-oxo-4-[4-[[8-[2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperazin-1-yl]acetyl]oxy-6,7-dihydro-5H-1,8-naphthyridin-2-yl]methyl]piperidine-1-carbonyl]piperazin-1-yl]acetic acid has a molecular weight of 774.92 g/mol, XLogP of 1.61, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-4-[4-[[8-[2-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propylcarbamoyl]piperazin-1-yl]acetyl]oxy-6,7-dihydro-5H-1,8-naphthyridin-2-yl]methyl]piperidine-1-carbonyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 146607871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).