[(2S,4R)-4-[4-bromo-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-2-isocyanopyrrolidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone

C25H28BrN7O5 — CID 176621638

IUPAC[(2S,4R)-4-[4-bromo-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-2-isocyanopyrrolidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone
SMILES[C-]#[N+][C@H]1C[C@@H](Nc2c(C(=O)N3C[C@@H](C)O[C@@H](C)C3)cc(Br)cc2[N+](=O)[O-])CN1C(=O)c1cncc(NC)c1
InChIInChI=1S/C25H28BrN7O5/c1-14-11-31(12-15(2)38-14)25(35)20-6-17(26)7-21(33(36)37)23(20)30-19-8-22(28-4)32(13-19)24(34)16-5-18(27-3)10-29-9-16/h5-7,9-10,14-15,19,22,27,30H,8,11-13H2,1-3H3/t14-,15+,19-,22-/m1/s1
InChIKeyAKFAZIVTBYCBAR-DAMNHTQYSA-N
MW586.45 g/mol
LogP3.62
Rot. Bonds6

About [(2S,4R)-4-[4-bromo-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-2-isocyanopyrrolidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone

[(2S,4R)-4-[4-bromo-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-2-isocyanopyrrolidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone (PubChem CID 176621638) has the molecular formula C25H28BrN7O5 and a molecular weight of 586.45 g/mol. Its IUPAC name is [(2S,4R)-4-[4-bromo-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-2-isocyanopyrrolidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone.

Molecular Properties

Compound Name[(2S,4R)-4-[4-bromo-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-2-isocyanopyrrolidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone
PubChem CID176621638
Molecular FormulaC25H28BrN7O5
Molecular Weight586.45 g/mol
Exact Mass585.13
IUPAC Name[(2S,4R)-4-[4-bromo-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-2-isocyanopyrrolidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone
SMILES[C-]#[N+][C@H]1C[C@@H](Nc2c(C(=O)N3C[C@@H](C)O[C@@H](C)C3)cc(Br)cc2[N+](=O)[O-])CN1C(=O)c1cncc(NC)c1
InChIInChI=1S/C25H28BrN7O5/c1-14-11-31(12-15(2)38-14)25(35)20-6-17(26)7-21(33(36)37)23(20)30-19-8-22(28-4)32(13-19)24(34)16-5-18(27-3)10-29-9-16/h5-7,9-10,14-15,19,22,27,30H,8,11-13H2,1-3H3/t14-,15+,19-,22-/m1/s1
InChIKeyAKFAZIVTBYCBAR-DAMNHTQYSA-N
XLogP3.62
TPSA134.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.45
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-4-[4-bromo-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-2-isocyanopyrrolidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone?
The IUPAC name of [(2S,4R)-4-[4-bromo-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-2-isocyanopyrrolidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone (CID 176621638) is [(2S,4R)-4-[4-bromo-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-2-isocyanopyrrolidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone.
What is the SMILES notation for [(2S,4R)-4-[4-bromo-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-2-isocyanopyrrolidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone?
The canonical SMILES for [(2S,4R)-4-[4-bromo-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-2-isocyanopyrrolidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone is [C-]#[N+][C@H]1C[C@@H](Nc2c(C(=O)N3C[C@@H](C)O[C@@H](C)C3)cc(Br)cc2[N+](=O)[O-])CN1C(=O)c1cncc(NC)c1.
What is the InChIKey of [(2S,4R)-4-[4-bromo-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-2-isocyanopyrrolidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone?
The InChIKey is AKFAZIVTBYCBAR-DAMNHTQYSA-N. The full InChI is InChI=1S/C25H28BrN7O5/c1-14-11-31(12-15(2)38-14)25(35)20-6-17(26)7-21(33(36)37)23(20)30-19-8-22(28-4)32(13-19)24(34)16-5-18(27-3)10-29-9-16/h5-7,9-10,14-15,19,22,27,30H,8,11-13H2,1-3H3/t14-,15+,19-,22-/m1/s1.
What are the key properties of [(2S,4R)-4-[4-bromo-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-2-isocyanopyrrolidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone?
[(2S,4R)-4-[4-bromo-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-2-isocyanopyrrolidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone has a molecular weight of 586.45 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-4-[4-bromo-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-2-isocyanopyrrolidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone is sourced from PubChem (CID 176621638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).