N-[3-[3-[4-[(2,6-dichloro-4-pyridinyl)methoxy]phenyl]-3-methyl-2-oxopyrrolidin-1-yl]-4-(hydroxyamino)-4-oxobutyl]carbamate

C22H23Cl2N4O6- — CID 22456100

About N-[3-[3-[4-[(2,6-dichloro-4-pyridinyl)methoxy]phenyl]-3-methyl-2-oxopyrrolidin-1-yl]-4-(hydroxyamino)-4-oxobutyl]carbamate

N-[3-[3-[4-[(2,6-dichloro-4-pyridinyl)methoxy]phenyl]-3-methyl-2-oxopyrrolidin-1-yl]-4-(hydroxyamino)-4-oxobutyl]carbamate (PubChem CID 22456100) has the molecular formula C22H23Cl2N4O6- and a molecular weight of 510.35 g/mol. Its IUPAC name is N-[3-[3-[4-[(2,6-dichloro-4-pyridinyl)methoxy]phenyl]-3-methyl-2-oxopyrrolidin-1-yl]-4-(hydroxyamino)-4-oxobutyl]carbamate.

Molecular Properties

• Compound Name: N-[3-[3-[4-[(2,6-dichloro-4-pyridinyl)methoxy]phenyl]-3-methyl-2-oxopyrrolidin-1-yl]-4-(hydroxyamino)-4-oxobutyl]carbamate
• PubChem CID: 22456100
• Molecular Formula: C22H23Cl2N4O6-
• Molecular Weight: 510.35 g/mol
• Exact Mass: 509.10
• IUPAC Name: N-[3-[3-[4-[(2,6-dichloro-4-pyridinyl)methoxy]phenyl]-3-methyl-2-oxopyrrolidin-1-yl]-4-(hydroxyamino)-4-oxobutyl]carbamate
• SMILES: CC1(c2ccc(OCc3cc(Cl)nc(Cl)c3)cc2)CCN(C(CCNC(=O)[O-])C(=O)NO)C1=O
• InChI: InChI=1S/C22H24Cl2N4O6/c1-22(7-9-28(20(22)30)16(19(29)27-33)6-8-25-21(31)32)14-2-4-15(5-3-14)34-12-13-10-17(23)26-18(24)11-13/h2-5,10-11,16,25,33H,6-9,12H2,1H3,(H,27,29)(H,31,32)/p-1
• InChIKey: VDDBRXMSTWGOJU-UHFFFAOYSA-M
• XLogP: 1.65
• TPSA: 143.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.35
LogP ≤ 5	1.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[4-[(2,6-dichloro-4-pyridinyl)methoxy]phenyl]-3-methyl-2-oxopyrrolidin-1-yl]-4-(hydroxyamino)-4-oxobutyl]carbamate?

The IUPAC name of N-[3-[3-[4-[(2,6-dichloro-4-pyridinyl)methoxy]phenyl]-3-methyl-2-oxopyrrolidin-1-yl]-4-(hydroxyamino)-4-oxobutyl]carbamate (CID 22456100) is N-[3-[3-[4-[(2,6-dichloro-4-pyridinyl)methoxy]phenyl]-3-methyl-2-oxopyrrolidin-1-yl]-4-(hydroxyamino)-4-oxobutyl]carbamate.

What is the SMILES notation for N-[3-[3-[4-[(2,6-dichloro-4-pyridinyl)methoxy]phenyl]-3-methyl-2-oxopyrrolidin-1-yl]-4-(hydroxyamino)-4-oxobutyl]carbamate?

The canonical SMILES for N-[3-[3-[4-[(2,6-dichloro-4-pyridinyl)methoxy]phenyl]-3-methyl-2-oxopyrrolidin-1-yl]-4-(hydroxyamino)-4-oxobutyl]carbamate is CC1(c2ccc(OCc3cc(Cl)nc(Cl)c3)cc2)CCN(C(CCNC(=O)[O-])C(=O)NO)C1=O.

What is the InChIKey of N-[3-[3-[4-[(2,6-dichloro-4-pyridinyl)methoxy]phenyl]-3-methyl-2-oxopyrrolidin-1-yl]-4-(hydroxyamino)-4-oxobutyl]carbamate?

The InChIKey is VDDBRXMSTWGOJU-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H24Cl2N4O6/c1-22(7-9-28(20(22)30)16(19(29)27-33)6-8-25-21(31)32)14-2-4-15(5-3-14)34-12-13-10-17(23)26-18(24)11-13/h2-5,10-11,16,25,33H,6-9,12H2,1H3,(H,27,29)(H,31,32)/p-1.

What are the key properties of N-[3-[3-[4-[(2,6-dichloro-4-pyridinyl)methoxy]phenyl]-3-methyl-2-oxopyrrolidin-1-yl]-4-(hydroxyamino)-4-oxobutyl]carbamate?

N-[3-[3-[4-[(2,6-dichloro-4-pyridinyl)methoxy]phenyl]-3-methyl-2-oxopyrrolidin-1-yl]-4-(hydroxyamino)-4-oxobutyl]carbamate has a molecular weight of 510.35 g/mol, XLogP of 1.65, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-[4-[(2,6-dichloro-4-pyridinyl)methoxy]phenyl]-3-methyl-2-oxopyrrolidin-1-yl]-4-(hydroxyamino)-4-oxobutyl]carbamate is sourced from PubChem (CID 22456100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).