[4-[4-(benzotriazol-1-yl)-2-[4-(2-methoxyethyl)piperazine-1-carbonyl]-6-nitroanilino]-3,3-dimethylpyrrolidin-1-yl]-(5-methyl-3-pyridinyl)methanone

C33H39N9O5 — CID 175636064

IUPAC[4-[4-(benzotriazol-1-yl)-2-[4-(2-methoxyethyl)piperazine-1-carbonyl]-6-nitroanilino]-3,3-dimethylpyrrolidin-1-yl]-(5-methyl-3-pyridinyl)methanone
SMILESCOCCN1CCN(C(=O)c2cc(-n3nnc4ccccc43)cc([N+](=O)[O-])c2NC2CN(C(=O)c3cncc(C)c3)CC2(C)C)CC1
InChIInChI=1S/C33H39N9O5/c1-22-15-23(19-34-18-22)31(43)40-20-29(33(2,3)21-40)35-30-25(32(44)39-11-9-38(10-12-39)13-14-47-4)16-24(17-28(30)42(45)46)41-27-8-6-5-7-26(27)36-37-41/h5-8,15-19,29,35H,9-14,20-21H2,1-4H3
InChIKeyBRULYIRIZTZBGZ-UHFFFAOYSA-N
MW641.73 g/mol
LogP3.40
Rot. Bonds9

About [4-[4-(benzotriazol-1-yl)-2-[4-(2-methoxyethyl)piperazine-1-carbonyl]-6-nitroanilino]-3,3-dimethylpyrrolidin-1-yl]-(5-methyl-3-pyridinyl)methanone

[4-[4-(benzotriazol-1-yl)-2-[4-(2-methoxyethyl)piperazine-1-carbonyl]-6-nitroanilino]-3,3-dimethylpyrrolidin-1-yl]-(5-methyl-3-pyridinyl)methanone (PubChem CID 175636064) has the molecular formula C33H39N9O5 and a molecular weight of 641.73 g/mol. Its IUPAC name is [4-[4-(benzotriazol-1-yl)-2-[4-(2-methoxyethyl)piperazine-1-carbonyl]-6-nitroanilino]-3,3-dimethylpyrrolidin-1-yl]-(5-methyl-3-pyridinyl)methanone.

Molecular Properties

Compound Name[4-[4-(benzotriazol-1-yl)-2-[4-(2-methoxyethyl)piperazine-1-carbonyl]-6-nitroanilino]-3,3-dimethylpyrrolidin-1-yl]-(5-methyl-3-pyridinyl)methanone
PubChem CID175636064
Molecular FormulaC33H39N9O5
Molecular Weight641.73 g/mol
Exact Mass641.31
IUPAC Name[4-[4-(benzotriazol-1-yl)-2-[4-(2-methoxyethyl)piperazine-1-carbonyl]-6-nitroanilino]-3,3-dimethylpyrrolidin-1-yl]-(5-methyl-3-pyridinyl)methanone
SMILESCOCCN1CCN(C(=O)c2cc(-n3nnc4ccccc43)cc([N+](=O)[O-])c2NC2CN(C(=O)c3cncc(C)c3)CC2(C)C)CC1
InChIInChI=1S/C33H39N9O5/c1-22-15-23(19-34-18-22)31(43)40-20-29(33(2,3)21-40)35-30-25(32(44)39-11-9-38(10-12-39)13-14-47-4)16-24(17-28(30)42(45)46)41-27-8-6-5-7-26(27)36-37-41/h5-8,15-19,29,35H,9-14,20-21H2,1-4H3
InChIKeyBRULYIRIZTZBGZ-UHFFFAOYSA-N
XLogP3.40
TPSA151.86 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.73
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-[4-bromo-2-(2-methylmorpholine-4-carbonyl)-6-nitroanilino]-3,3-dimethylpyrrolidin-1-yl]-(5-bromo-3-pyridinyl)methanone
CID 175632521
[(4S)-4-[4-bromo-2-nitro-6-(piperidine-1-carbonyl)anilino]-3-hydroxy-3-methylpyrrolidin-1-yl]-(5-bromo-3-pyridinyl)methanone
CID 175680765
[5-bromo-3-nitro-2-[(1,4,4-trimethylpyrrolidin-3-yl)amino]phenyl]-morpholin-4-ylmethanone
CID 175632347
(2S,4R)-4-[4-bromo-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-N-[3,3-difluoro-1-(2-methoxyethyl)piperidin-4-yl]-1-[5-(methylamino)pyridine-3-carbonyl]pyrrolidine-2-carboxamide
CID 171773906
4-[5-bromo-2-[[(3S)-4,4-difluoro-1-[5-(methylamino)pyridine-3-carbonyl]pyrrolidin-3-yl]amino]-3-nitrobenzoyl]-1-(2,2,2-trifluoroethyl)piperazin-2-one
CID 176621648
4-[1-[3-[4-(benzotriazol-1-yl)-2-methyl-6-nitroanilino]piperidin-1-yl]ethenyl]-1H-quinolin-2-one
CID 175632299
(3-methyl-4-nitrophenyl)-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 41418666
N'-hydroxy-2-[4-(5-methylpyridine-3-carbonyl)piperazin-1-yl]ethanimidamide
CID 77072546
ethyl 4-(benzotriazol-1-yl)-3-nitrobenzoate
CID 37158614
[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 27846448
[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-(5-methyl-3-pyridinyl)methanone
CID 114778902
methyl 2-[4-(5-methylpyridine-3-carbonyl)morpholin-2-yl]acetate
CID 79806162

Frequently Asked Questions

What is the IUPAC name of [4-[4-(benzotriazol-1-yl)-2-[4-(2-methoxyethyl)piperazine-1-carbonyl]-6-nitroanilino]-3,3-dimethylpyrrolidin-1-yl]-(5-methyl-3-pyridinyl)methanone?
The IUPAC name of [4-[4-(benzotriazol-1-yl)-2-[4-(2-methoxyethyl)piperazine-1-carbonyl]-6-nitroanilino]-3,3-dimethylpyrrolidin-1-yl]-(5-methyl-3-pyridinyl)methanone (CID 175636064) is [4-[4-(benzotriazol-1-yl)-2-[4-(2-methoxyethyl)piperazine-1-carbonyl]-6-nitroanilino]-3,3-dimethylpyrrolidin-1-yl]-(5-methyl-3-pyridinyl)methanone.
What is the SMILES notation for [4-[4-(benzotriazol-1-yl)-2-[4-(2-methoxyethyl)piperazine-1-carbonyl]-6-nitroanilino]-3,3-dimethylpyrrolidin-1-yl]-(5-methyl-3-pyridinyl)methanone?
The canonical SMILES for [4-[4-(benzotriazol-1-yl)-2-[4-(2-methoxyethyl)piperazine-1-carbonyl]-6-nitroanilino]-3,3-dimethylpyrrolidin-1-yl]-(5-methyl-3-pyridinyl)methanone is COCCN1CCN(C(=O)c2cc(-n3nnc4ccccc43)cc([N+](=O)[O-])c2NC2CN(C(=O)c3cncc(C)c3)CC2(C)C)CC1.
What is the InChIKey of [4-[4-(benzotriazol-1-yl)-2-[4-(2-methoxyethyl)piperazine-1-carbonyl]-6-nitroanilino]-3,3-dimethylpyrrolidin-1-yl]-(5-methyl-3-pyridinyl)methanone?
The InChIKey is BRULYIRIZTZBGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N9O5/c1-22-15-23(19-34-18-22)31(43)40-20-29(33(2,3)21-40)35-30-25(32(44)39-11-9-38(10-12-39)13-14-47-4)16-24(17-28(30)42(45)46)41-27-8-6-5-7-26(27)36-37-41/h5-8,15-19,29,35H,9-14,20-21H2,1-4H3.
What are the key properties of [4-[4-(benzotriazol-1-yl)-2-[4-(2-methoxyethyl)piperazine-1-carbonyl]-6-nitroanilino]-3,3-dimethylpyrrolidin-1-yl]-(5-methyl-3-pyridinyl)methanone?
[4-[4-(benzotriazol-1-yl)-2-[4-(2-methoxyethyl)piperazine-1-carbonyl]-6-nitroanilino]-3,3-dimethylpyrrolidin-1-yl]-(5-methyl-3-pyridinyl)methanone has a molecular weight of 641.73 g/mol, XLogP of 3.40, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(benzotriazol-1-yl)-2-[4-(2-methoxyethyl)piperazine-1-carbonyl]-6-nitroanilino]-3,3-dimethylpyrrolidin-1-yl]-(5-methyl-3-pyridinyl)methanone is sourced from PubChem (CID 175636064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).