[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;methane

C59H69Cl4N9O6 — CID 159942138

IUPAC[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;methane
SMILESC.C.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
InChIInChI=1S/C32H30Cl2N4O4.C25H31Cl2N5O2.2CH4/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);2*1H4
InChIKeyOBAAYNHBQAMHFY-UHFFFAOYSA-N
MW1142.07 g/mol
LogP11.27
Rot. Bonds12

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;methane

[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;methane (PubChem CID 159942138) has the molecular formula C59H69Cl4N9O6 and a molecular weight of 1142.07 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;methane.

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;methane
PubChem CID159942138
Molecular FormulaC59H69Cl4N9O6
Molecular Weight1142.07 g/mol
Exact Mass1139.41
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;methane
SMILESC.C.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
InChIInChI=1S/C32H30Cl2N4O4.C25H31Cl2N5O2.2CH4/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);2*1H4
InChIKeyOBAAYNHBQAMHFY-UHFFFAOYSA-N
XLogP11.27
TPSA174.94 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001142.07
LogP ≤ 511.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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'}

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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;methane?
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;methane (CID 159942138) 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;methane.
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;methane?
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;methane is C.C.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;methane?
The InChIKey is OBAAYNHBQAMHFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30Cl2N4O4.C25H31Cl2N5O2.2CH4/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);2*1H4.
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;methane?
[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;methane has a molecular weight of 1142.07 g/mol, XLogP of 11.27, 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;methane is sourced from PubChem (CID 159942138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).