[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[C-(3,5-dichlorophenyl)-N-methoxycarbonimidoyl]piperidin-1-yl]methanone;2-[4-[[4-[4-(3,5-dichlorobenzoyl)piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]isoindole-1,3-dione

C57H61Cl4N9O6 — CID 159381536

About [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[C-(3,5-dichlorophenyl)-N-methoxycarbonimidoyl]piperidin-1-yl]methanone;2-[4-[[4-[4-(3,5-dichlorobenzoyl)piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]isoindole-1,3-dione

[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[C-(3,5-dichlorophenyl)-N-methoxycarbonimidoyl]piperidin-1-yl]methanone;2-[4-[[4-[4-(3,5-dichlorobenzoyl)piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]isoindole-1,3-dione (PubChem CID 159381536) has the molecular formula C57H61Cl4N9O6 and a molecular weight of 1109.98 g/mol. Its IUPAC name is [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[C-(3,5-dichlorophenyl)-N-methoxycarbonimidoyl]piperidin-1-yl]methanone;2-[4-[[4-[4-(3,5-dichlorobenzoyl)piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[C-(3,5-dichlorophenyl)-N-methoxycarbonimidoyl]piperidin-1-yl]methanone;2-[4-[[4-[4-(3,5-dichlorobenzoyl)piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]isoindole-1,3-dione
• PubChem CID: 159381536
• Molecular Formula: C57H61Cl4N9O6
• Molecular Weight: 1109.98 g/mol
• Exact Mass: 1107.35
• IUPAC Name: [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[C-(3,5-dichlorophenyl)-N-methoxycarbonimidoyl]piperidin-1-yl]methanone;2-[4-[[4-[4-(3,5-dichlorobenzoyl)piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]isoindole-1,3-dione
• SMILES: CON=C(c1cc(Cl)cc(Cl)c1)C1CCN(C(=O)C2CCN(Cc3ccnc(N)c3)CC2)CC1.O=C(c1cc(Cl)cc(Cl)c1)C1CCN(C(=O)C2CCN(Cc3ccnc(N4C(=O)c5ccccc5C4=O)c3)CC2)CC1
• InChI: InChI=1S/C32H30Cl2N4O4.C25H31Cl2N5O2/c33-24-16-23(17-25(34)18-24)29(39)21-8-13-37(14-9-21)30(40)22-6-11-36(12-7-22)19-20-5-10-35-28(15-20)38-31(41)26-3-1-2-4-27(26)32(38)42;1-34-30-24(20-13-21(26)15-22(27)14-20)18-5-10-32(11-6-18)25(33)19-3-8-31(9-4-19)16-17-2-7-29-23(28)12-17/h1-5,10,15-18,21-22H,6-9,11-14,19H2;2,7,12-15,18-19H,3-6,8-11,16H2,1H3,(H2,28,29)
• InChIKey: LKYXUQLXGKZVED-UHFFFAOYSA-N
• XLogP: 9.99
• TPSA: 174.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1109.98
LogP ≤ 5	9.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[C-(3,5-dichlorophenyl)-N-methoxycarbonimidoyl]piperidin-1-yl]methanone;2-[4-[[4-[4-(3,5-dichlorobenzoyl)piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]isoindole-1,3-dione?

The IUPAC name of [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[C-(3,5-dichlorophenyl)-N-methoxycarbonimidoyl]piperidin-1-yl]methanone;2-[4-[[4-[4-(3,5-dichlorobenzoyl)piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]isoindole-1,3-dione (CID 159381536) is [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[C-(3,5-dichlorophenyl)-N-methoxycarbonimidoyl]piperidin-1-yl]methanone;2-[4-[[4-[4-(3,5-dichlorobenzoyl)piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]isoindole-1,3-dione.

What is the SMILES notation for [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[C-(3,5-dichlorophenyl)-N-methoxycarbonimidoyl]piperidin-1-yl]methanone;2-[4-[[4-[4-(3,5-dichlorobenzoyl)piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]isoindole-1,3-dione?

The canonical SMILES for [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[C-(3,5-dichlorophenyl)-N-methoxycarbonimidoyl]piperidin-1-yl]methanone;2-[4-[[4-[4-(3,5-dichlorobenzoyl)piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]isoindole-1,3-dione is CON=C(c1cc(Cl)cc(Cl)c1)C1CCN(C(=O)C2CCN(Cc3ccnc(N)c3)CC2)CC1.O=C(c1cc(Cl)cc(Cl)c1)C1CCN(C(=O)C2CCN(Cc3ccnc(N4C(=O)c5ccccc5C4=O)c3)CC2)CC1.

What is the InChIKey of [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[C-(3,5-dichlorophenyl)-N-methoxycarbonimidoyl]piperidin-1-yl]methanone;2-[4-[[4-[4-(3,5-dichlorobenzoyl)piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]isoindole-1,3-dione?

The InChIKey is LKYXUQLXGKZVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30Cl2N4O4.C25H31Cl2N5O2/c33-24-16-23(17-25(34)18-24)29(39)21-8-13-37(14-9-21)30(40)22-6-11-36(12-7-22)19-20-5-10-35-28(15-20)38-31(41)26-3-1-2-4-27(26)32(38)42;1-34-30-24(20-13-21(26)15-22(27)14-20)18-5-10-32(11-6-18)25(33)19-3-8-31(9-4-19)16-17-2-7-29-23(28)12-17/h1-5,10,15-18,21-22H,6-9,11-14,19H2;2,7,12-15,18-19H,3-6,8-11,16H2,1H3,(H2,28,29).

What are the key properties of [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[C-(3,5-dichlorophenyl)-N-methoxycarbonimidoyl]piperidin-1-yl]methanone;2-[4-[[4-[4-(3,5-dichlorobenzoyl)piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]isoindole-1,3-dione?

[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[C-(3,5-dichlorophenyl)-N-methoxycarbonimidoyl]piperidin-1-yl]methanone;2-[4-[[4-[4-(3,5-dichlorobenzoyl)piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]isoindole-1,3-dione has a molecular weight of 1109.98 g/mol, XLogP of 9.99, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[C-(3,5-dichlorophenyl)-N-methoxycarbonimidoyl]piperidin-1-yl]methanone;2-[4-[[4-[4-(3,5-dichlorobenzoyl)piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]isoindole-1,3-dione is sourced from PubChem (CID 159381536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).