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

C24H29BrN6O6 — CID 175680839

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

[(3S,4S)-3-[4-bromo-2-[(2R)-2-methylmorpholine-4-carbonyl]-6-nitroanilino]-4-methoxypyrrolidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone (PubChem CID 175680839) has the molecular formula C24H29BrN6O6 and a molecular weight of 577.44 g/mol. Its IUPAC name is [(3S,4S)-3-[4-bromo-2-[(2R)-2-methylmorpholine-4-carbonyl]-6-nitroanilino]-4-methoxypyrrolidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone.

Molecular Properties

• Compound Name: [(3S,4S)-3-[4-bromo-2-[(2R)-2-methylmorpholine-4-carbonyl]-6-nitroanilino]-4-methoxypyrrolidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone
• PubChem CID: 175680839
• Molecular Formula: C24H29BrN6O6
• Molecular Weight: 577.44 g/mol
• Exact Mass: 576.13
• IUPAC Name: [(3S,4S)-3-[4-bromo-2-[(2R)-2-methylmorpholine-4-carbonyl]-6-nitroanilino]-4-methoxypyrrolidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone
• SMILES: CNc1cncc(C(=O)N2C[C@H](Nc3c(C(=O)N4CCO[C@H](C)C4)cc(Br)cc3[N+](=O)[O-])[C@@H](OC)C2)c1
• InChI: InChI=1S/C24H29BrN6O6/c1-14-11-29(4-5-37-14)24(33)18-7-16(25)8-20(31(34)35)22(18)28-19-12-30(13-21(19)36-3)23(32)15-6-17(26-2)10-27-9-15/h6-10,14,19,21,26,28H,4-5,11-13H2,1-3H3/t14-,19+,21+/m1/s1
• InChIKey: GAXZMJOGGDRKMB-RFVSGWPVSA-N
• XLogP: 2.61
• TPSA: 139.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.44
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-[4-bromo-2-[(2R)-2-methylmorpholine-4-carbonyl]-6-nitroanilino]-4-methoxypyrrolidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone?

The IUPAC name of [(3S,4S)-3-[4-bromo-2-[(2R)-2-methylmorpholine-4-carbonyl]-6-nitroanilino]-4-methoxypyrrolidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone (CID 175680839) is [(3S,4S)-3-[4-bromo-2-[(2R)-2-methylmorpholine-4-carbonyl]-6-nitroanilino]-4-methoxypyrrolidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone.

What is the SMILES notation for [(3S,4S)-3-[4-bromo-2-[(2R)-2-methylmorpholine-4-carbonyl]-6-nitroanilino]-4-methoxypyrrolidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone?

The canonical SMILES for [(3S,4S)-3-[4-bromo-2-[(2R)-2-methylmorpholine-4-carbonyl]-6-nitroanilino]-4-methoxypyrrolidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone is CNc1cncc(C(=O)N2C[C@H](Nc3c(C(=O)N4CCO[C@H](C)C4)cc(Br)cc3[N+](=O)[O-])[C@@H](OC)C2)c1.

What is the InChIKey of [(3S,4S)-3-[4-bromo-2-[(2R)-2-methylmorpholine-4-carbonyl]-6-nitroanilino]-4-methoxypyrrolidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone?

The InChIKey is GAXZMJOGGDRKMB-RFVSGWPVSA-N. The full InChI is InChI=1S/C24H29BrN6O6/c1-14-11-29(4-5-37-14)24(33)18-7-16(25)8-20(31(34)35)22(18)28-19-12-30(13-21(19)36-3)23(32)15-6-17(26-2)10-27-9-15/h6-10,14,19,21,26,28H,4-5,11-13H2,1-3H3/t14-,19+,21+/m1/s1.

What are the key properties of [(3S,4S)-3-[4-bromo-2-[(2R)-2-methylmorpholine-4-carbonyl]-6-nitroanilino]-4-methoxypyrrolidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone?

[(3S,4S)-3-[4-bromo-2-[(2R)-2-methylmorpholine-4-carbonyl]-6-nitroanilino]-4-methoxypyrrolidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone has a molecular weight of 577.44 g/mol, XLogP of 2.61, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4S)-3-[4-bromo-2-[(2R)-2-methylmorpholine-4-carbonyl]-6-nitroanilino]-4-methoxypyrrolidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone is sourced from PubChem (CID 175680839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).