N-[(3R)-1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-(2,5-dioxopyrrolidin-1-yl)benzamide

C22H22ClN3O4 — CID 97063780

IUPACN-[(3R)-1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-(2,5-dioxopyrrolidin-1-yl)benzamide
SMILESCOc1ccc(Cl)cc1N1CC[C@@H](NC(=O)c2cccc(N3C(=O)CCC3=O)c2)C1
InChIInChI=1S/C22H22ClN3O4/c1-30-19-6-5-15(23)12-18(19)25-10-9-16(13-25)24-22(29)14-3-2-4-17(11-14)26-20(27)7-8-21(26)28/h2-6,11-12,16H,7-10,13H2,1H3,(H,24,29)/t16-/m1/s1
InChIKeyZZHBGMWMLSOKHQ-MRXNPFEDSA-N
MW427.89 g/mol
LogP3.01
Rot. Bonds5

About N-[(3R)-1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-(2,5-dioxopyrrolidin-1-yl)benzamide

N-[(3R)-1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-(2,5-dioxopyrrolidin-1-yl)benzamide (PubChem CID 97063780) has the molecular formula C22H22ClN3O4 and a molecular weight of 427.89 g/mol. Its IUPAC name is N-[(3R)-1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-(2,5-dioxopyrrolidin-1-yl)benzamide.

Molecular Properties

Compound NameN-[(3R)-1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-(2,5-dioxopyrrolidin-1-yl)benzamide
PubChem CID97063780
Molecular FormulaC22H22ClN3O4
Molecular Weight427.89 g/mol
Exact Mass427.13
IUPAC NameN-[(3R)-1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-(2,5-dioxopyrrolidin-1-yl)benzamide
SMILESCOc1ccc(Cl)cc1N1CC[C@@H](NC(=O)c2cccc(N3C(=O)CCC3=O)c2)C1
InChIInChI=1S/C22H22ClN3O4/c1-30-19-6-5-15(23)12-18(19)25-10-9-16(13-25)24-22(29)14-3-2-4-17(11-14)26-20(27)7-8-21(26)28/h2-6,11-12,16H,7-10,13H2,1H3,(H,24,29)/t16-/m1/s1
InChIKeyZZHBGMWMLSOKHQ-MRXNPFEDSA-N
XLogP3.01
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.89
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 110922757
2-amino-N-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]acetamide;dihydrochloride
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N-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-(cyclopropylmethylamino)acetamide
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N-[(3S)-1-(2-methoxyphenyl)pyrrolidin-3-yl]-3-(triazol-1-yl)benzamide
CID 97243982
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CID 99819959
3-amino-N-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]butanamide
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N-[(3R)-1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-(cyanomethylsulfanyl)acetamide
CID 124605853
3-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-1,1,2-trimethylguanidine;hydroiodide
CID 111917398
4-[[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]amino]-2,2-dimethyl-4-oxobutanoic acid
CID 119133774
trans-(1S,2S)-2-amino-N-[(3S)-1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]cyclopentane-1-carboxamide
CID 125147471
2-amino-N-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-phenylpropanamide;dihydrochloride
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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-(2,5-dioxopyrrolidin-1-yl)benzamide?
The IUPAC name of N-[(3R)-1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-(2,5-dioxopyrrolidin-1-yl)benzamide (CID 97063780) is N-[(3R)-1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-(2,5-dioxopyrrolidin-1-yl)benzamide.
What is the SMILES notation for N-[(3R)-1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-(2,5-dioxopyrrolidin-1-yl)benzamide?
The canonical SMILES for N-[(3R)-1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-(2,5-dioxopyrrolidin-1-yl)benzamide is COc1ccc(Cl)cc1N1CC[C@@H](NC(=O)c2cccc(N3C(=O)CCC3=O)c2)C1.
What is the InChIKey of N-[(3R)-1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-(2,5-dioxopyrrolidin-1-yl)benzamide?
The InChIKey is ZZHBGMWMLSOKHQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H22ClN3O4/c1-30-19-6-5-15(23)12-18(19)25-10-9-16(13-25)24-22(29)14-3-2-4-17(11-14)26-20(27)7-8-21(26)28/h2-6,11-12,16H,7-10,13H2,1H3,(H,24,29)/t16-/m1/s1.
What are the key properties of N-[(3R)-1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-(2,5-dioxopyrrolidin-1-yl)benzamide?
N-[(3R)-1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-(2,5-dioxopyrrolidin-1-yl)benzamide has a molecular weight of 427.89 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-(2,5-dioxopyrrolidin-1-yl)benzamide is sourced from PubChem (CID 97063780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).