bis(benzyl 2-[4-(aminomethyl)benzoyl]pyrazolidine-1-carboxylate);benzyl 2-[4-[[1H-imidazol-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]benzoyl]pyrazolidine-1-carboxylate;bis(benzyl 2-[4-[(pyridin-2-ylmethylamino)methyl]benzoyl]pyrazolidine-1-carboxylate);4-methylidenehexa-1,2-diene;heptakis(yttrium)

C124H133N20O15Y7- — CID 161475786

IUPACbis(benzyl 2-[4-(aminomethyl)benzoyl]pyrazolidine-1-carboxylate);benzyl 2-[4-[[1H-imidazol-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]benzoyl]pyrazolidine-1-carboxylate;bis(benzyl 2-[4-[(pyridin-2-ylmethylamino)methyl]benzoyl]pyrazolidine-1-carboxylate);4-methylidenehexa-1,2-diene;heptakis(yttrium)
SMILESC=C=[C-]C(=C)CC.NCc1ccc(C(=O)N2CCCN2C(=O)OCc2ccccc2)cc1.NCc1ccc(C(=O)N2CCCN2C(=O)OCc2ccccc2)cc1.O=C(OCc1ccccc1)N1CCCN1C(=O)c1ccc(CN(Cc2ccccn2)Cc2ncc[nH]2)cc1.O=C(OCc1ccccc1)N1CCCN1C(=O)c1ccc(CNCc2ccccn2)cc1.O=C(OCc1ccccc1)N1CCCN1C(=O)c1ccc(CNCc2ccccn2)cc1.[Y].[Y].[Y].[Y].[Y].[Y].[Y]
InChIInChI=1S/C29H30N6O3.2C25H26N4O3.2C19H21N3O3.C7H9.7Y/c36-28(34-17-6-18-35(34)29(37)38-22-24-7-2-1-3-8-24)25-12-10-23(11-13-25)19-33(21-27-31-15-16-32-27)20-26-9-4-5-14-30-26;2*30-24(22-12-10-20(11-13-22)17-26-18-23-9-4-5-14-27-23)28-15-6-16-29(28)25(31)32-19-21-7-2-1-3-8-21;2*20-13-15-7-9-17(10-8-15)18(23)21-11-4-12-22(21)19(24)25-14-16-5-2-1-3-6-16;1-4-6-7(3)5-2;;;;;;;/h1-5,7-16H,6,17-22H2,(H,31,32);2*1-5,7-14,26H,6,15-19H2;2*1-3,5-10H,4,11-14,20H2;1,3,5H2,2H3;;;;;;;/q;;;;;-1;;;;;;;
InChIKeyILYLQDZOSLBYGQ-UHFFFAOYSA-N
MW2765.89 g/mol
LogP19.12
Rot. Bonds33

About bis(benzyl 2-[4-(aminomethyl)benzoyl]pyrazolidine-1-carboxylate);benzyl 2-[4-[[1H-imidazol-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]benzoyl]pyrazolidine-1-carboxylate;bis(benzyl 2-[4-[(pyridin-2-ylmethylamino)methyl]benzoyl]pyrazolidine-1-carboxylate);4-methylidenehexa-1,2-diene;heptakis(yttrium)

bis(benzyl 2-[4-(aminomethyl)benzoyl]pyrazolidine-1-carboxylate);benzyl 2-[4-[[1H-imidazol-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]benzoyl]pyrazolidine-1-carboxylate;bis(benzyl 2-[4-[(pyridin-2-ylmethylamino)methyl]benzoyl]pyrazolidine-1-carboxylate);4-methylidenehexa-1,2-diene;heptakis(yttrium) (PubChem CID 161475786) has the molecular formula C124H133N20O15Y7- and a molecular weight of 2765.89 g/mol. Its IUPAC name is bis(benzyl 2-[4-(aminomethyl)benzoyl]pyrazolidine-1-carboxylate);benzyl 2-[4-[[1H-imidazol-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]benzoyl]pyrazolidine-1-carboxylate;bis(benzyl 2-[4-[(pyridin-2-ylmethylamino)methyl]benzoyl]pyrazolidine-1-carboxylate);4-methylidenehexa-1,2-diene;heptakis(yttrium).

Molecular Properties

Compound Namebis(benzyl 2-[4-(aminomethyl)benzoyl]pyrazolidine-1-carboxylate);benzyl 2-[4-[[1H-imidazol-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]benzoyl]pyrazolidine-1-carboxylate;bis(benzyl 2-[4-[(pyridin-2-ylmethylamino)methyl]benzoyl]pyrazolidine-1-carboxylate);4-methylidenehexa-1,2-diene;heptakis(yttrium)
PubChem CID161475786
Molecular FormulaC124H133N20O15Y7-
Molecular Weight2765.89 g/mol
Exact Mass2764.37
IUPAC Namebis(benzyl 2-[4-(aminomethyl)benzoyl]pyrazolidine-1-carboxylate);benzyl 2-[4-[[1H-imidazol-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]benzoyl]pyrazolidine-1-carboxylate;bis(benzyl 2-[4-[(pyridin-2-ylmethylamino)methyl]benzoyl]pyrazolidine-1-carboxylate);4-methylidenehexa-1,2-diene;heptakis(yttrium)
SMILESC=C=[C-]C(=C)CC.NCc1ccc(C(=O)N2CCCN2C(=O)OCc2ccccc2)cc1.NCc1ccc(C(=O)N2CCCN2C(=O)OCc2ccccc2)cc1.O=C(OCc1ccccc1)N1CCCN1C(=O)c1ccc(CN(Cc2ccccn2)Cc2ncc[nH]2)cc1.O=C(OCc1ccccc1)N1CCCN1C(=O)c1ccc(CNCc2ccccn2)cc1.O=C(OCc1ccccc1)N1CCCN1C(=O)c1ccc(CNCc2ccccn2)cc1.[Y].[Y].[Y].[Y].[Y].[Y].[Y]
InChIInChI=1S/C29H30N6O3.2C25H26N4O3.2C19H21N3O3.C7H9.7Y/c36-28(34-17-6-18-35(34)29(37)38-22-24-7-2-1-3-8-24)25-12-10-23(11-13-25)19-33(21-27-31-15-16-32-27)20-26-9-4-5-14-30-26;2*30-24(22-12-10-20(11-13-22)17-26-18-23-9-4-5-14-27-23)28-15-6-16-29(28)25(31)32-19-21-7-2-1-3-8-21;2*20-13-15-7-9-17(10-8-15)18(23)21-11-4-12-22(21)19(24)25-14-16-5-2-1-3-6-16;1-4-6-7(3)5-2;;;;;;;/h1-5,7-16H,6,17-22H2,(H,31,32);2*1-5,7-14,26H,6,15-19H2;2*1-3,5-10H,4,11-14,20H2;1,3,5H2,2H3;;;;;;;/q;;;;;-1;;;;;;;
InChIKeyILYLQDZOSLBYGQ-UHFFFAOYSA-N
XLogP19.12
TPSA395.94 Ų
H-Bond Donors5
H-Bond Acceptors24
Rotatable Bonds33
Heavy Atoms166
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002765.89
LogP ≤ 519.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze bis(benzyl 2-[4-(aminomethyl)benzoyl]pyrazolidine-1-carboxylate);benzyl 2-[4-[[1H-imidazol-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]benzoyl]pyrazolidine-1-carboxylate;bis(benzyl 2-[4-[(pyridin-2-ylmethylamino)methyl]benzoyl]pyrazolidine-1-carboxylate);4-methylidenehexa-1,2-diene;heptakis(yttrium) with MolForge

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Related Compounds

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CID 59849236
4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]-N-[4-[(1H-imidazol-2-ylmethylamino)methyl]phenyl]benzamide
CID 10435884
CID 59434890
CID 59434890
1-[4-(1,3-dihydroisoindol-2-ylsulfonyl)phenyl]-N,N-bis(pyridin-2-ylmethyl)methanamine;1-[4-(1,3-dihydroisoindol-2-ylsulfonyl)phenyl]-N-(1H-imidazol-2-ylmethyl)-N-(1H-imidazol-5-ylmethyl)methanamine
CID 145471527
1-[3-[[1H-imidazol-5-ylmethyl(pyridin-2-ylmethyl)amino]methyl]phenyl]-N-(pyridin-2-ylmethyl)methanamine
CID 22256479
azane;methane;[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methanamine
CID 158212763
benzyl 2-cyanopyrazolidine-1-carboxylate
CID 11564880
benzyl 2-(4-methylpyridine-3-carbonyl)pyrazolidine-1-carboxylate
CID 3766365
benzyl 2-(benzylcarbamoyl)pyrazolidine-1-carboxylate
CID 5005887
methyl 4-[[[4-(aminomethyl)phenyl]methyl-benzylamino]methyl]benzoate
CID 142934382
1-[4-(methoxymethyl)phenyl]-N-(pyridin-2-ylmethyl)methanamine
CID 60751892
N-[[3,5-bis[[benzyl(pyridin-2-ylmethyl)amino]methyl]phenyl]methyl]-1-phenyl-N-(pyridin-2-ylmethyl)methanamine
CID 101191424

Frequently Asked Questions

What is the IUPAC name of bis(benzyl 2-[4-(aminomethyl)benzoyl]pyrazolidine-1-carboxylate);benzyl 2-[4-[[1H-imidazol-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]benzoyl]pyrazolidine-1-carboxylate;bis(benzyl 2-[4-[(pyridin-2-ylmethylamino)methyl]benzoyl]pyrazolidine-1-carboxylate);4-methylidenehexa-1,2-diene;heptakis(yttrium)?
The IUPAC name of bis(benzyl 2-[4-(aminomethyl)benzoyl]pyrazolidine-1-carboxylate);benzyl 2-[4-[[1H-imidazol-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]benzoyl]pyrazolidine-1-carboxylate;bis(benzyl 2-[4-[(pyridin-2-ylmethylamino)methyl]benzoyl]pyrazolidine-1-carboxylate);4-methylidenehexa-1,2-diene;heptakis(yttrium) (CID 161475786) is bis(benzyl 2-[4-(aminomethyl)benzoyl]pyrazolidine-1-carboxylate);benzyl 2-[4-[[1H-imidazol-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]benzoyl]pyrazolidine-1-carboxylate;bis(benzyl 2-[4-[(pyridin-2-ylmethylamino)methyl]benzoyl]pyrazolidine-1-carboxylate);4-methylidenehexa-1,2-diene;heptakis(yttrium).
What is the SMILES notation for bis(benzyl 2-[4-(aminomethyl)benzoyl]pyrazolidine-1-carboxylate);benzyl 2-[4-[[1H-imidazol-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]benzoyl]pyrazolidine-1-carboxylate;bis(benzyl 2-[4-[(pyridin-2-ylmethylamino)methyl]benzoyl]pyrazolidine-1-carboxylate);4-methylidenehexa-1,2-diene;heptakis(yttrium)?
The canonical SMILES for bis(benzyl 2-[4-(aminomethyl)benzoyl]pyrazolidine-1-carboxylate);benzyl 2-[4-[[1H-imidazol-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]benzoyl]pyrazolidine-1-carboxylate;bis(benzyl 2-[4-[(pyridin-2-ylmethylamino)methyl]benzoyl]pyrazolidine-1-carboxylate);4-methylidenehexa-1,2-diene;heptakis(yttrium) is C=C=[C-]C(=C)CC.NCc1ccc(C(=O)N2CCCN2C(=O)OCc2ccccc2)cc1.NCc1ccc(C(=O)N2CCCN2C(=O)OCc2ccccc2)cc1.O=C(OCc1ccccc1)N1CCCN1C(=O)c1ccc(CN(Cc2ccccn2)Cc2ncc[nH]2)cc1.O=C(OCc1ccccc1)N1CCCN1C(=O)c1ccc(CNCc2ccccn2)cc1.O=C(OCc1ccccc1)N1CCCN1C(=O)c1ccc(CNCc2ccccn2)cc1.[Y].[Y].[Y].[Y].[Y].[Y].[Y].
What is the InChIKey of bis(benzyl 2-[4-(aminomethyl)benzoyl]pyrazolidine-1-carboxylate);benzyl 2-[4-[[1H-imidazol-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]benzoyl]pyrazolidine-1-carboxylate;bis(benzyl 2-[4-[(pyridin-2-ylmethylamino)methyl]benzoyl]pyrazolidine-1-carboxylate);4-methylidenehexa-1,2-diene;heptakis(yttrium)?
The InChIKey is ILYLQDZOSLBYGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O3.2C25H26N4O3.2C19H21N3O3.C7H9.7Y/c36-28(34-17-6-18-35(34)29(37)38-22-24-7-2-1-3-8-24)25-12-10-23(11-13-25)19-33(21-27-31-15-16-32-27)20-26-9-4-5-14-30-26;2*30-24(22-12-10-20(11-13-22)17-26-18-23-9-4-5-14-27-23)28-15-6-16-29(28)25(31)32-19-21-7-2-1-3-8-21;2*20-13-15-7-9-17(10-8-15)18(23)21-11-4-12-22(21)19(24)25-14-16-5-2-1-3-6-16;1-4-6-7(3)5-2;;;;;;;/h1-5,7-16H,6,17-22H2,(H,31,32);2*1-5,7-14,26H,6,15-19H2;2*1-3,5-10H,4,11-14,20H2;1,3,5H2,2H3;;;;;;;/q;;;;;-1;;;;;;;.
What are the key properties of bis(benzyl 2-[4-(aminomethyl)benzoyl]pyrazolidine-1-carboxylate);benzyl 2-[4-[[1H-imidazol-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]benzoyl]pyrazolidine-1-carboxylate;bis(benzyl 2-[4-[(pyridin-2-ylmethylamino)methyl]benzoyl]pyrazolidine-1-carboxylate);4-methylidenehexa-1,2-diene;heptakis(yttrium)?
bis(benzyl 2-[4-(aminomethyl)benzoyl]pyrazolidine-1-carboxylate);benzyl 2-[4-[[1H-imidazol-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]benzoyl]pyrazolidine-1-carboxylate;bis(benzyl 2-[4-[(pyridin-2-ylmethylamino)methyl]benzoyl]pyrazolidine-1-carboxylate);4-methylidenehexa-1,2-diene;heptakis(yttrium) has a molecular weight of 2765.89 g/mol, XLogP of 19.12, 33 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for bis(benzyl 2-[4-(aminomethyl)benzoyl]pyrazolidine-1-carboxylate);benzyl 2-[4-[[1H-imidazol-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]benzoyl]pyrazolidine-1-carboxylate;bis(benzyl 2-[4-[(pyridin-2-ylmethylamino)methyl]benzoyl]pyrazolidine-1-carboxylate);4-methylidenehexa-1,2-diene;heptakis(yttrium) is sourced from PubChem (CID 161475786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).