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

C44H66Cl2N6O9 — CID 131718804

IUPACbis(4-amino-5-chloro-N-[(3R,4S)-3-methoxy-1-(4-oxopentyl)piperidin-4-yl]-2,2-dimethyl-3H-1-benzofuran-7-carboxamide);hydrate
SMILESCO[C@@H]1CN(CCCC(C)=O)CC[C@@H]1NC(=O)c1cc(Cl)c(N)c2c1OC(C)(C)C2.CO[C@@H]1CN(CCCC(C)=O)CC[C@@H]1NC(=O)c1cc(Cl)c(N)c2c1OC(C)(C)C2.O
InChIInChI=1S/2C22H32ClN3O4.H2O/c2*1-13(27)6-5-8-26-9-7-17(18(12-26)29-4)25-21(28)14-10-16(23)19(24)15-11-22(2,3)30-20(14)15;/h2*10,17-18H,5-9,11-12,24H2,1-4H3,(H,25,28);1H2/t2*17-,18+;/m00./s1
InChIKeyIFJWWNMUJBHLPY-LKKSXLMASA-N
MW893.95 g/mol
LogP4.82
Rot. Bonds14

About 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

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 (PubChem CID 131718804) has the molecular formula C44H66Cl2N6O9 and a molecular weight of 893.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebis(4-amino-5-chloro-N-[(3R,4S)-3-methoxy-1-(4-oxopentyl)piperidin-4-yl]-2,2-dimethyl-3H-1-benzofuran-7-carboxamide);hydrate
PubChem CID131718804
Molecular FormulaC44H66Cl2N6O9
Molecular Weight893.95 g/mol
Exact Mass892.43
IUPAC Namebis(4-amino-5-chloro-N-[(3R,4S)-3-methoxy-1-(4-oxopentyl)piperidin-4-yl]-2,2-dimethyl-3H-1-benzofuran-7-carboxamide);hydrate
SMILESCO[C@@H]1CN(CCCC(C)=O)CC[C@@H]1NC(=O)c1cc(Cl)c(N)c2c1OC(C)(C)C2.CO[C@@H]1CN(CCCC(C)=O)CC[C@@H]1NC(=O)c1cc(Cl)c(N)c2c1OC(C)(C)C2.O
InChIInChI=1S/2C22H32ClN3O4.H2O/c2*1-13(27)6-5-8-26-9-7-17(18(12-26)29-4)25-21(28)14-10-16(23)19(24)15-11-22(2,3)30-20(14)15;/h2*10,17-18H,5-9,11-12,24H2,1-4H3,(H,25,28);1H2/t2*17-,18+;/m00./s1
InChIKeyIFJWWNMUJBHLPY-LKKSXLMASA-N
XLogP4.82
TPSA219.28 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500893.95
LogP ≤ 54.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

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-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
4-amino-N-[(3S,4R)-1-(4-aminobutyl)-3-methoxypiperidin-4-yl]-5-chloro-2,3-dihydro-1-benzofuran-7-carboxamide
CID 54151467
N-[1-(2-aminoethyl)-3-methoxypiperidin-4-yl]-5-chloro-2,2-dimethyl-3H-1-benzofuran-7-carboxamide
CID 67565287
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
4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-(4-oxo-4-pyrrolidin-1-ylbutyl)piperidin-4-yl]benzamide
CID 67922911
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-[(3R,4S)-1-(3-hydroxypropyl)-3-methoxypiperidin-4-yl]-2-methoxybenzamide
CID 142644081
4-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]butyl N-methylcarbamate
CID 172761446
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
5-chloro-2-methoxy-N-[3-methoxy-1-(4-oxo-4-pyrrolidin-1-ylbutyl)piperidin-4-yl]-4-(methylamino)benzamide
CID 19994868

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CO[C@@H]1CN(CCCC(C)=O)CC[C@@H]1NC(=O)c1cc(Cl)c(N)c2c1OC(C)(C)C2.CO[C@@H]1CN(CCCC(C)=O)CC[C@@H]1NC(=O)c1cc(Cl)c(N)c2c1OC(C)(C)C2.O.
What is the InChIKey of 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?
The InChIKey is IFJWWNMUJBHLPY-LKKSXLMASA-N. The full InChI is InChI=1S/2C22H32ClN3O4.H2O/c2*1-13(27)6-5-8-26-9-7-17(18(12-26)29-4)25-21(28)14-10-16(23)19(24)15-11-22(2,3)30-20(14)15;/h2*10,17-18H,5-9,11-12,24H2,1-4H3,(H,25,28);1H2/t2*17-,18+;/m00./s1.
What are the key properties of 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?
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 has a molecular weight of 893.95 g/mol, XLogP of 4.82, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 131718804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).