N-[6-[[2-[3-acetyl-2-(2-methylbutanoyl)phenoxy]acetyl]amino]hexyl]-1-[4-[[3-(2-amino-2-oxoethoxy)-8-methoxy-1-methyl-2-oxoquinolin-6-yl]amino]-5-chloropyrimidin-2-yl]piperidine-4-carboxamide

C44H55ClN8O9 — CID 168941446

IUPACN-[6-[[2-[3-acetyl-2-(2-methylbutanoyl)phenoxy]acetyl]amino]hexyl]-1-[4-[[3-(2-amino-2-oxoethoxy)-8-methoxy-1-methyl-2-oxoquinolin-6-yl]amino]-5-chloropyrimidin-2-yl]piperidine-4-carboxamide
SMILESCCC(C)C(=O)c1c(OCC(=O)NCCCCCCNC(=O)C2CCN(c3ncc(Cl)c(Nc4cc(OC)c5c(c4)cc(OCC(N)=O)c(=O)n5C)n3)CC2)cccc1C(C)=O
InChIInChI=1S/C44H55ClN8O9/c1-6-26(2)40(57)38-31(27(3)54)12-11-13-33(38)62-25-37(56)47-16-9-7-8-10-17-48-42(58)28-14-18-53(19-15-28)44-49-23-32(45)41(51-44)50-30-20-29-21-35(61-24-36(46)55)43(59)52(4)39(29)34(22-30)60-5/h11-13,20-23,26,28H,6-10,14-19,24-25H2,1-5H3,(H2,46,55)(H,47,56)(H,48,58)(H,49,50,51)
InChIKeyGJGNWRJEKFASAS-UHFFFAOYSA-N
MW875.42 g/mol
LogP5.12
Rot. Bonds22

About N-[6-[[2-[3-acetyl-2-(2-methylbutanoyl)phenoxy]acetyl]amino]hexyl]-1-[4-[[3-(2-amino-2-oxoethoxy)-8-methoxy-1-methyl-2-oxoquinolin-6-yl]amino]-5-chloropyrimidin-2-yl]piperidine-4-carboxamide

N-[6-[[2-[3-acetyl-2-(2-methylbutanoyl)phenoxy]acetyl]amino]hexyl]-1-[4-[[3-(2-amino-2-oxoethoxy)-8-methoxy-1-methyl-2-oxoquinolin-6-yl]amino]-5-chloropyrimidin-2-yl]piperidine-4-carboxamide (PubChem CID 168941446) has the molecular formula C44H55ClN8O9 and a molecular weight of 875.42 g/mol. Its IUPAC name is N-[6-[[2-[3-acetyl-2-(2-methylbutanoyl)phenoxy]acetyl]amino]hexyl]-1-[4-[[3-(2-amino-2-oxoethoxy)-8-methoxy-1-methyl-2-oxoquinolin-6-yl]amino]-5-chloropyrimidin-2-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[6-[[2-[3-acetyl-2-(2-methylbutanoyl)phenoxy]acetyl]amino]hexyl]-1-[4-[[3-(2-amino-2-oxoethoxy)-8-methoxy-1-methyl-2-oxoquinolin-6-yl]amino]-5-chloropyrimidin-2-yl]piperidine-4-carboxamide
PubChem CID168941446
Molecular FormulaC44H55ClN8O9
Molecular Weight875.42 g/mol
Exact Mass874.38
IUPAC NameN-[6-[[2-[3-acetyl-2-(2-methylbutanoyl)phenoxy]acetyl]amino]hexyl]-1-[4-[[3-(2-amino-2-oxoethoxy)-8-methoxy-1-methyl-2-oxoquinolin-6-yl]amino]-5-chloropyrimidin-2-yl]piperidine-4-carboxamide
SMILESCCC(C)C(=O)c1c(OCC(=O)NCCCCCCNC(=O)C2CCN(c3ncc(Cl)c(Nc4cc(OC)c5c(c4)cc(OCC(N)=O)c(=O)n5C)n3)CC2)cccc1C(C)=O
InChIInChI=1S/C44H55ClN8O9/c1-6-26(2)40(57)38-31(27(3)54)12-11-13-33(38)62-25-37(56)47-16-9-7-8-10-17-48-42(58)28-14-18-53(19-15-28)44-49-23-32(45)41(51-44)50-30-20-29-21-35(61-24-36(46)55)43(59)52(4)39(29)34(22-30)60-5/h11-13,20-23,26,28H,6-10,14-19,24-25H2,1-5H3,(H2,46,55)(H,47,56)(H,48,58)(H,49,50,51)
InChIKeyGJGNWRJEKFASAS-UHFFFAOYSA-N
XLogP5.12
TPSA226.17 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds22
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500875.42
LogP ≤ 55.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze N-[6-[[2-[3-acetyl-2-(2-methylbutanoyl)phenoxy]acetyl]amino]hexyl]-1-[4-[[3-(2-amino-2-oxoethoxy)-8-methoxy-1-methyl-2-oxoquinolin-6-yl]amino]-5-chloropyrimidin-2-yl]piperidine-4-carboxamide with MolForge

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Related Compounds

2-[6-[[2-(4-aminopiperidin-1-yl)-5-chloropyrimidin-4-yl]amino]-8-methoxy-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide;ethane
CID 168941442
1-[5-chloro-4-[[8-methoxy-1-methyl-3-[2-(methylamino)-2-oxoethoxy]-2-oxoquinolin-6-yl]amino]pyrimidin-2-yl]-N-[11-[[2-[(E)-(3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene)amino]oxyacetyl]amino]undecyl]piperidine-4-carboxamide
CID 167058905
1-[5-chloro-4-[[8-methoxy-1-methyl-3-[2-(methylamino)-2-oxoethoxy]-2-oxoquinolin-6-yl]amino]pyrimidin-2-yl]-N-[2-[2-[2-[[2-[(E)-(3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene)amino]oxyacetyl]amino]ethoxy]ethoxy]ethyl]piperidine-4-carboxamide
CID 167059030
N-[9-[4-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]carbamoyl]piperidin-1-yl]-9-oxononyl]-1-[5-chloro-4-[[8-methoxy-1-methyl-3-[2-(methylamino)-2-oxoethoxy]-2-oxoquinolin-6-yl]amino]pyrimidin-2-yl]piperidine-4-carboxamide
CID 177124183
2-[6-[[5-chloro-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-8-methoxy-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide
CID 135137589
2-[6-[[5-chloro-2-[3-(ethylcarbamoyl)piperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxyacetic acid
CID 135138077
1-[5-chloro-4-[[3-[2-(methylamino)-2-oxoethoxy]-2-oxo-1-propan-2-ylquinolin-6-yl]amino]pyrimidin-2-yl]piperidine-4-carboxylic acid
CID 135137768
2-[6-[(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-ethylacetamide
CID 166077300
1-[5-chloro-4-[[3-[2-(methylamino)-2-oxoethoxy]-2-oxo-1-propan-2-ylquinolin-6-yl]amino]pyrimidin-2-yl]-N,N-dimethylpiperidine-4-carboxamide
CID 135137797
2-[1-[5-chloro-4-[[1-methyl-3-[2-(methylamino)-2-oxoethoxy]-2-oxoquinolin-6-yl]amino]pyrimidin-2-yl]piperidin-4-yl]-2-methylpropanoic acid
CID 135137504
2-[6-[[5-chloro-2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide
CID 135137742
2-[6-[[5-chloro-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-ethylacetamide
CID 135138050

Frequently Asked Questions

What is the IUPAC name of N-[6-[[2-[3-acetyl-2-(2-methylbutanoyl)phenoxy]acetyl]amino]hexyl]-1-[4-[[3-(2-amino-2-oxoethoxy)-8-methoxy-1-methyl-2-oxoquinolin-6-yl]amino]-5-chloropyrimidin-2-yl]piperidine-4-carboxamide?
The IUPAC name of N-[6-[[2-[3-acetyl-2-(2-methylbutanoyl)phenoxy]acetyl]amino]hexyl]-1-[4-[[3-(2-amino-2-oxoethoxy)-8-methoxy-1-methyl-2-oxoquinolin-6-yl]amino]-5-chloropyrimidin-2-yl]piperidine-4-carboxamide (CID 168941446) is N-[6-[[2-[3-acetyl-2-(2-methylbutanoyl)phenoxy]acetyl]amino]hexyl]-1-[4-[[3-(2-amino-2-oxoethoxy)-8-methoxy-1-methyl-2-oxoquinolin-6-yl]amino]-5-chloropyrimidin-2-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-[6-[[2-[3-acetyl-2-(2-methylbutanoyl)phenoxy]acetyl]amino]hexyl]-1-[4-[[3-(2-amino-2-oxoethoxy)-8-methoxy-1-methyl-2-oxoquinolin-6-yl]amino]-5-chloropyrimidin-2-yl]piperidine-4-carboxamide?
The canonical SMILES for N-[6-[[2-[3-acetyl-2-(2-methylbutanoyl)phenoxy]acetyl]amino]hexyl]-1-[4-[[3-(2-amino-2-oxoethoxy)-8-methoxy-1-methyl-2-oxoquinolin-6-yl]amino]-5-chloropyrimidin-2-yl]piperidine-4-carboxamide is CCC(C)C(=O)c1c(OCC(=O)NCCCCCCNC(=O)C2CCN(c3ncc(Cl)c(Nc4cc(OC)c5c(c4)cc(OCC(N)=O)c(=O)n5C)n3)CC2)cccc1C(C)=O.
What is the InChIKey of N-[6-[[2-[3-acetyl-2-(2-methylbutanoyl)phenoxy]acetyl]amino]hexyl]-1-[4-[[3-(2-amino-2-oxoethoxy)-8-methoxy-1-methyl-2-oxoquinolin-6-yl]amino]-5-chloropyrimidin-2-yl]piperidine-4-carboxamide?
The InChIKey is GJGNWRJEKFASAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H55ClN8O9/c1-6-26(2)40(57)38-31(27(3)54)12-11-13-33(38)62-25-37(56)47-16-9-7-8-10-17-48-42(58)28-14-18-53(19-15-28)44-49-23-32(45)41(51-44)50-30-20-29-21-35(61-24-36(46)55)43(59)52(4)39(29)34(22-30)60-5/h11-13,20-23,26,28H,6-10,14-19,24-25H2,1-5H3,(H2,46,55)(H,47,56)(H,48,58)(H,49,50,51).
What are the key properties of N-[6-[[2-[3-acetyl-2-(2-methylbutanoyl)phenoxy]acetyl]amino]hexyl]-1-[4-[[3-(2-amino-2-oxoethoxy)-8-methoxy-1-methyl-2-oxoquinolin-6-yl]amino]-5-chloropyrimidin-2-yl]piperidine-4-carboxamide?
N-[6-[[2-[3-acetyl-2-(2-methylbutanoyl)phenoxy]acetyl]amino]hexyl]-1-[4-[[3-(2-amino-2-oxoethoxy)-8-methoxy-1-methyl-2-oxoquinolin-6-yl]amino]-5-chloropyrimidin-2-yl]piperidine-4-carboxamide has a molecular weight of 875.42 g/mol, XLogP of 5.12, 22 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[[2-[3-acetyl-2-(2-methylbutanoyl)phenoxy]acetyl]amino]hexyl]-1-[4-[[3-(2-amino-2-oxoethoxy)-8-methoxy-1-methyl-2-oxoquinolin-6-yl]amino]-5-chloropyrimidin-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 168941446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).