4-[4-(1,3-benzodioxol-5-yl)-5-pyridin-2-yl-1H-imidazol-2-yl]-N-[(2,4-dichlorophenyl)methyl]piperidine-1-carboxamide;1,2-dichloro-3-(isocyanatomethyl)benzene

C36H30Cl4N6O4 — CID 158406570

IUPAC4-[4-(1,3-benzodioxol-5-yl)-5-pyridin-2-yl-1H-imidazol-2-yl]-N-[(2,4-dichlorophenyl)methyl]piperidine-1-carboxamide;1,2-dichloro-3-(isocyanatomethyl)benzene
SMILESO=C(NCc1ccc(Cl)cc1Cl)N1CCC(c2nc(-c3ccc4c(c3)OCO4)c(-c3ccccn3)[nH]2)CC1.O=C=NCc1cccc(Cl)c1Cl
InChIInChI=1S/C28H25Cl2N5O3.C8H5Cl2NO/c29-20-6-4-19(21(30)14-20)15-32-28(36)35-11-8-17(9-12-35)27-33-25(26(34-27)22-3-1-2-10-31-22)18-5-7-23-24(13-18)38-16-37-23;9-7-3-1-2-6(8(7)10)4-11-5-12/h1-7,10,13-14,17H,8-9,11-12,15-16H2,(H,32,36)(H,33,34);1-3H,4H2
InChIKeyGYTTWHPHBRKIQT-UHFFFAOYSA-N
MW752.49 g/mol
LogP9.09
Rot. Bonds7

About 4-[4-(1,3-benzodioxol-5-yl)-5-pyridin-2-yl-1H-imidazol-2-yl]-N-[(2,4-dichlorophenyl)methyl]piperidine-1-carboxamide;1,2-dichloro-3-(isocyanatomethyl)benzene

4-[4-(1,3-benzodioxol-5-yl)-5-pyridin-2-yl-1H-imidazol-2-yl]-N-[(2,4-dichlorophenyl)methyl]piperidine-1-carboxamide;1,2-dichloro-3-(isocyanatomethyl)benzene (PubChem CID 158406570) has the molecular formula C36H30Cl4N6O4 and a molecular weight of 752.49 g/mol. Its IUPAC name is 4-[4-(1,3-benzodioxol-5-yl)-5-pyridin-2-yl-1H-imidazol-2-yl]-N-[(2,4-dichlorophenyl)methyl]piperidine-1-carboxamide;1,2-dichloro-3-(isocyanatomethyl)benzene.

Molecular Properties

Compound Name4-[4-(1,3-benzodioxol-5-yl)-5-pyridin-2-yl-1H-imidazol-2-yl]-N-[(2,4-dichlorophenyl)methyl]piperidine-1-carboxamide;1,2-dichloro-3-(isocyanatomethyl)benzene
PubChem CID158406570
Molecular FormulaC36H30Cl4N6O4
Molecular Weight752.49 g/mol
Exact Mass750.11
IUPAC Name4-[4-(1,3-benzodioxol-5-yl)-5-pyridin-2-yl-1H-imidazol-2-yl]-N-[(2,4-dichlorophenyl)methyl]piperidine-1-carboxamide;1,2-dichloro-3-(isocyanatomethyl)benzene
SMILESO=C(NCc1ccc(Cl)cc1Cl)N1CCC(c2nc(-c3ccc4c(c3)OCO4)c(-c3ccccn3)[nH]2)CC1.O=C=NCc1cccc(Cl)c1Cl
InChIInChI=1S/C28H25Cl2N5O3.C8H5Cl2NO/c29-20-6-4-19(21(30)14-20)15-32-28(36)35-11-8-17(9-12-35)27-33-25(26(34-27)22-3-1-2-10-31-22)18-5-7-23-24(13-18)38-16-37-23;9-7-3-1-2-6(8(7)10)4-11-5-12/h1-7,10,13-14,17H,8-9,11-12,15-16H2,(H,32,36)(H,33,34);1-3H,4H2
InChIKeyGYTTWHPHBRKIQT-UHFFFAOYSA-N
XLogP9.09
TPSA121.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.49
LogP ≤ 59.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,3-benzodioxol-5-yl)-5-pyridin-2-yl-1H-imidazol-2-yl]-N-[(2,4-dichlorophenyl)methyl]piperidine-1-carboxamide;1,2-dichloro-3-(isocyanatomethyl)benzene?
The IUPAC name of 4-[4-(1,3-benzodioxol-5-yl)-5-pyridin-2-yl-1H-imidazol-2-yl]-N-[(2,4-dichlorophenyl)methyl]piperidine-1-carboxamide;1,2-dichloro-3-(isocyanatomethyl)benzene (CID 158406570) is 4-[4-(1,3-benzodioxol-5-yl)-5-pyridin-2-yl-1H-imidazol-2-yl]-N-[(2,4-dichlorophenyl)methyl]piperidine-1-carboxamide;1,2-dichloro-3-(isocyanatomethyl)benzene.
What is the SMILES notation for 4-[4-(1,3-benzodioxol-5-yl)-5-pyridin-2-yl-1H-imidazol-2-yl]-N-[(2,4-dichlorophenyl)methyl]piperidine-1-carboxamide;1,2-dichloro-3-(isocyanatomethyl)benzene?
The canonical SMILES for 4-[4-(1,3-benzodioxol-5-yl)-5-pyridin-2-yl-1H-imidazol-2-yl]-N-[(2,4-dichlorophenyl)methyl]piperidine-1-carboxamide;1,2-dichloro-3-(isocyanatomethyl)benzene is O=C(NCc1ccc(Cl)cc1Cl)N1CCC(c2nc(-c3ccc4c(c3)OCO4)c(-c3ccccn3)[nH]2)CC1.O=C=NCc1cccc(Cl)c1Cl.
What is the InChIKey of 4-[4-(1,3-benzodioxol-5-yl)-5-pyridin-2-yl-1H-imidazol-2-yl]-N-[(2,4-dichlorophenyl)methyl]piperidine-1-carboxamide;1,2-dichloro-3-(isocyanatomethyl)benzene?
The InChIKey is GYTTWHPHBRKIQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25Cl2N5O3.C8H5Cl2NO/c29-20-6-4-19(21(30)14-20)15-32-28(36)35-11-8-17(9-12-35)27-33-25(26(34-27)22-3-1-2-10-31-22)18-5-7-23-24(13-18)38-16-37-23;9-7-3-1-2-6(8(7)10)4-11-5-12/h1-7,10,13-14,17H,8-9,11-12,15-16H2,(H,32,36)(H,33,34);1-3H,4H2.
What are the key properties of 4-[4-(1,3-benzodioxol-5-yl)-5-pyridin-2-yl-1H-imidazol-2-yl]-N-[(2,4-dichlorophenyl)methyl]piperidine-1-carboxamide;1,2-dichloro-3-(isocyanatomethyl)benzene?
4-[4-(1,3-benzodioxol-5-yl)-5-pyridin-2-yl-1H-imidazol-2-yl]-N-[(2,4-dichlorophenyl)methyl]piperidine-1-carboxamide;1,2-dichloro-3-(isocyanatomethyl)benzene has a molecular weight of 752.49 g/mol, XLogP of 9.09, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,3-benzodioxol-5-yl)-5-pyridin-2-yl-1H-imidazol-2-yl]-N-[(2,4-dichlorophenyl)methyl]piperidine-1-carboxamide;1,2-dichloro-3-(isocyanatomethyl)benzene is sourced from PubChem (CID 158406570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).