4-amino-5-chloro-N-[(3S,4R)-1-[3-(3-ethyl-2-oxoimidazolidin-1-yl)propanoyl]-3-methoxypiperidin-4-yl]-2,2-dimethyl-3H-1-benzofuran-7-carboxamide;oxalic acid

C27H38ClN5O9 — CID 22867202

IUPAC4-amino-5-chloro-N-[(3S,4R)-1-[3-(3-ethyl-2-oxoimidazolidin-1-yl)propanoyl]-3-methoxypiperidin-4-yl]-2,2-dimethyl-3H-1-benzofuran-7-carboxamide;oxalic acid
SMILESCCN1CCN(CCC(=O)N2CC[C@@H](NC(=O)c3cc(Cl)c(N)c4c3OC(C)(C)C4)[C@@H](OC)C2)C1=O.O=C(O)C(=O)O
InChIInChI=1S/C25H36ClN5O5.C2H2O4/c1-5-29-10-11-30(24(29)34)9-7-20(32)31-8-6-18(19(14-31)35-4)28-23(33)15-12-17(26)21(27)16-13-25(2,3)36-22(15)16;3-1(4)2(5)6/h12,18-19H,5-11,13-14,27H2,1-4H3,(H,28,33);(H,3,4)(H,5,6)/t18-,19+;/m1./s1
InChIKeyNWLPYBWLUPBDHI-VOMIJIAVSA-N
MW612.08 g/mol
LogP1.28
Rot. Bonds7

About 4-amino-5-chloro-N-[(3S,4R)-1-[3-(3-ethyl-2-oxoimidazolidin-1-yl)propanoyl]-3-methoxypiperidin-4-yl]-2,2-dimethyl-3H-1-benzofuran-7-carboxamide;oxalic acid

4-amino-5-chloro-N-[(3S,4R)-1-[3-(3-ethyl-2-oxoimidazolidin-1-yl)propanoyl]-3-methoxypiperidin-4-yl]-2,2-dimethyl-3H-1-benzofuran-7-carboxamide;oxalic acid (PubChem CID 22867202) has the molecular formula C27H38ClN5O9 and a molecular weight of 612.08 g/mol. Its IUPAC name is 4-amino-5-chloro-N-[(3S,4R)-1-[3-(3-ethyl-2-oxoimidazolidin-1-yl)propanoyl]-3-methoxypiperidin-4-yl]-2,2-dimethyl-3H-1-benzofuran-7-carboxamide;oxalic acid.

Molecular Properties

Compound Name4-amino-5-chloro-N-[(3S,4R)-1-[3-(3-ethyl-2-oxoimidazolidin-1-yl)propanoyl]-3-methoxypiperidin-4-yl]-2,2-dimethyl-3H-1-benzofuran-7-carboxamide;oxalic acid
PubChem CID22867202
Molecular FormulaC27H38ClN5O9
Molecular Weight612.08 g/mol
Exact Mass611.24
IUPAC Name4-amino-5-chloro-N-[(3S,4R)-1-[3-(3-ethyl-2-oxoimidazolidin-1-yl)propanoyl]-3-methoxypiperidin-4-yl]-2,2-dimethyl-3H-1-benzofuran-7-carboxamide;oxalic acid
SMILESCCN1CCN(CCC(=O)N2CC[C@@H](NC(=O)c3cc(Cl)c(N)c4c3OC(C)(C)C4)[C@@H](OC)C2)C1=O.O=C(O)C(=O)O
InChIInChI=1S/C25H36ClN5O5.C2H2O4/c1-5-29-10-11-30(24(29)34)9-7-20(32)31-8-6-18(19(14-31)35-4)28-23(33)15-12-17(26)21(27)16-13-25(2,3)36-22(15)16;3-1(4)2(5)6/h12,18-19H,5-11,13-14,27H2,1-4H3,(H,28,33);(H,3,4)(H,5,6)/t18-,19+;/m1./s1
InChIKeyNWLPYBWLUPBDHI-VOMIJIAVSA-N
XLogP1.28
TPSA192.04 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.08
LogP ≤ 51.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

bis(4-amino-5-chloro-N-[(3R,4S)-3-methoxy-1-(4-oxopentyl)piperidin-4-yl]-2,2-dimethyl-3H-1-benzofuran-7-carboxamide);hydrate
CID 131718804
2-[(3S,4R)-4-[(4-amino-5-chloro-2,2-dimethyl-3H-1-benzofuran-7-carbonyl)amino]-3-methoxypiperidin-1-yl]ethylcarbamic acid
CID 67563298
4-amino-5-chloro-N-[3-methoxy-1-[2-[(3-methylpyrazin-2-yl)amino]ethyl]piperidin-4-yl]-2,2-dimethyl-3H-1-benzofuran-7-carboxamide
CID 18929982
4-amino-5-chloro-2,2-dimethyl-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-3H-1-benzofuran-7-carboxamide
CID 14838353
N-[1-(2-aminoethyl)-3-methoxypiperidin-4-yl]-5-chloro-2,2-dimethyl-3H-1-benzofuran-7-carboxamide
CID 67565287
4-amino-5-chloro-N-[1-[2-(3-ethyl-2-oxobenzimidazol-1-yl)ethyl]-3-methoxypiperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide
CID 15235717
4-amino-N-[(3S,4R)-1-(4-aminobutyl)-3-methoxypiperidin-4-yl]-5-chloro-2,3-dihydro-1-benzofuran-7-carboxamide
CID 54151467
4-amino-N-[(3R,4S)-1-[2-(3-ethyl-2-oxoimidazolidin-1-yl)ethyl]-3-methoxypiperidin-4-yl]-2-methoxy-5-(methylsulfamoyl)benzamide
CID 67922829
4-amino-5-chloro-2-methoxy-N-[3-methoxy-1-(3-oxo-3-piperidin-1-ylpropyl)piperidin-4-yl]benzamide
CID 19994844
ethyl N-[2-[4-[(4-amino-5-chloro-2,3-dihydro-1-benzofuran-7-carbonyl)amino]-3-methoxypiperidin-1-yl]ethyl]-N-phenylcarbamate
CID 18929989
N-[(3R,4S)-1-[4-(4-acetylpiperidin-1-yl)-4-oxobutyl]-3-methoxypiperidin-4-yl]-4-amino-5-chloro-2-methoxybenzamide
CID 67922964
4-amino-5-chloro-N-[3-methoxy-1-[2-(2-methyl-4-oxoquinazolin-3-yl)ethyl]piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide
CID 19968371

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-chloro-N-[(3S,4R)-1-[3-(3-ethyl-2-oxoimidazolidin-1-yl)propanoyl]-3-methoxypiperidin-4-yl]-2,2-dimethyl-3H-1-benzofuran-7-carboxamide;oxalic acid?
The IUPAC name of 4-amino-5-chloro-N-[(3S,4R)-1-[3-(3-ethyl-2-oxoimidazolidin-1-yl)propanoyl]-3-methoxypiperidin-4-yl]-2,2-dimethyl-3H-1-benzofuran-7-carboxamide;oxalic acid (CID 22867202) is 4-amino-5-chloro-N-[(3S,4R)-1-[3-(3-ethyl-2-oxoimidazolidin-1-yl)propanoyl]-3-methoxypiperidin-4-yl]-2,2-dimethyl-3H-1-benzofuran-7-carboxamide;oxalic acid.
What is the SMILES notation for 4-amino-5-chloro-N-[(3S,4R)-1-[3-(3-ethyl-2-oxoimidazolidin-1-yl)propanoyl]-3-methoxypiperidin-4-yl]-2,2-dimethyl-3H-1-benzofuran-7-carboxamide;oxalic acid?
The canonical SMILES for 4-amino-5-chloro-N-[(3S,4R)-1-[3-(3-ethyl-2-oxoimidazolidin-1-yl)propanoyl]-3-methoxypiperidin-4-yl]-2,2-dimethyl-3H-1-benzofuran-7-carboxamide;oxalic acid is CCN1CCN(CCC(=O)N2CC[C@@H](NC(=O)c3cc(Cl)c(N)c4c3OC(C)(C)C4)[C@@H](OC)C2)C1=O.O=C(O)C(=O)O.
What is the InChIKey of 4-amino-5-chloro-N-[(3S,4R)-1-[3-(3-ethyl-2-oxoimidazolidin-1-yl)propanoyl]-3-methoxypiperidin-4-yl]-2,2-dimethyl-3H-1-benzofuran-7-carboxamide;oxalic acid?
The InChIKey is NWLPYBWLUPBDHI-VOMIJIAVSA-N. The full InChI is InChI=1S/C25H36ClN5O5.C2H2O4/c1-5-29-10-11-30(24(29)34)9-7-20(32)31-8-6-18(19(14-31)35-4)28-23(33)15-12-17(26)21(27)16-13-25(2,3)36-22(15)16;3-1(4)2(5)6/h12,18-19H,5-11,13-14,27H2,1-4H3,(H,28,33);(H,3,4)(H,5,6)/t18-,19+;/m1./s1.
What are the key properties of 4-amino-5-chloro-N-[(3S,4R)-1-[3-(3-ethyl-2-oxoimidazolidin-1-yl)propanoyl]-3-methoxypiperidin-4-yl]-2,2-dimethyl-3H-1-benzofuran-7-carboxamide;oxalic acid?
4-amino-5-chloro-N-[(3S,4R)-1-[3-(3-ethyl-2-oxoimidazolidin-1-yl)propanoyl]-3-methoxypiperidin-4-yl]-2,2-dimethyl-3H-1-benzofuran-7-carboxamide;oxalic acid has a molecular weight of 612.08 g/mol, XLogP of 1.28, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-chloro-N-[(3S,4R)-1-[3-(3-ethyl-2-oxoimidazolidin-1-yl)propanoyl]-3-methoxypiperidin-4-yl]-2,2-dimethyl-3H-1-benzofuran-7-carboxamide;oxalic acid is sourced from PubChem (CID 22867202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).