N-[[5-[13-[2-[[methyl(propyl)amino]methyl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]methyl]-2-phenyl-N-propylacetamide

C37H40N6O3 — CID 134270146

IUPACN-[[5-[13-[2-[[methyl(propyl)amino]methyl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]methyl]-2-phenyl-N-propylacetamide
SMILESCCCN(C)Cc1ncc(-c2cc3c4c(c2)OCc2cc(-c5cnc(CN(CCC)C(=O)Cc6ccccc6)[nH]5)cc(c2-4)OC3)[nH]1
InChIInChI=1S/C37H40N6O3/c1-4-11-42(3)20-33-38-18-29(40-33)25-14-27-22-46-32-17-26(15-28-23-45-31(16-25)36(27)37(28)32)30-19-39-34(41-30)21-43(12-5-2)35(44)13-24-9-7-6-8-10-24/h6-10,14-19H,4-5,11-13,20-23H2,1-3H3,(H,38,40)(H,39,41)
InChIKeyOBXWQLZWEPVOKL-UHFFFAOYSA-N
MW616.77 g/mol
LogP6.74
Rot. Bonds12

About N-[[5-[13-[2-[[methyl(propyl)amino]methyl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]methyl]-2-phenyl-N-propylacetamide

N-[[5-[13-[2-[[methyl(propyl)amino]methyl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]methyl]-2-phenyl-N-propylacetamide (PubChem CID 134270146) has the molecular formula C37H40N6O3 and a molecular weight of 616.77 g/mol. Its IUPAC name is N-[[5-[13-[2-[[methyl(propyl)amino]methyl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]methyl]-2-phenyl-N-propylacetamide.

Molecular Properties

Compound NameN-[[5-[13-[2-[[methyl(propyl)amino]methyl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]methyl]-2-phenyl-N-propylacetamide
PubChem CID134270146
Molecular FormulaC37H40N6O3
Molecular Weight616.77 g/mol
Exact Mass616.32
IUPAC NameN-[[5-[13-[2-[[methyl(propyl)amino]methyl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]methyl]-2-phenyl-N-propylacetamide
SMILESCCCN(C)Cc1ncc(-c2cc3c4c(c2)OCc2cc(-c5cnc(CN(CCC)C(=O)Cc6ccccc6)[nH]5)cc(c2-4)OC3)[nH]1
InChIInChI=1S/C37H40N6O3/c1-4-11-42(3)20-33-38-18-29(40-33)25-14-27-22-46-32-17-26(15-28-23-45-31(16-25)36(27)37(28)32)30-19-39-34(41-30)21-43(12-5-2)35(44)13-24-9-7-6-8-10-24/h6-10,14-19H,4-5,11-13,20-23H2,1-3H3,(H,38,40)(H,39,41)
InChIKeyOBXWQLZWEPVOKL-UHFFFAOYSA-N
XLogP6.74
TPSA99.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.77
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[[5-[13-[2-[[methyl(propyl)amino]methyl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]methyl]-2-phenyl-N-propylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[13-[2-[[methyl(propyl)amino]methyl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]methyl]-2-phenyl-N-propylacetamide?
The IUPAC name of N-[[5-[13-[2-[[methyl(propyl)amino]methyl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]methyl]-2-phenyl-N-propylacetamide (CID 134270146) is N-[[5-[13-[2-[[methyl(propyl)amino]methyl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]methyl]-2-phenyl-N-propylacetamide.
What is the SMILES notation for N-[[5-[13-[2-[[methyl(propyl)amino]methyl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]methyl]-2-phenyl-N-propylacetamide?
The canonical SMILES for N-[[5-[13-[2-[[methyl(propyl)amino]methyl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]methyl]-2-phenyl-N-propylacetamide is CCCN(C)Cc1ncc(-c2cc3c4c(c2)OCc2cc(-c5cnc(CN(CCC)C(=O)Cc6ccccc6)[nH]5)cc(c2-4)OC3)[nH]1.
What is the InChIKey of N-[[5-[13-[2-[[methyl(propyl)amino]methyl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]methyl]-2-phenyl-N-propylacetamide?
The InChIKey is OBXWQLZWEPVOKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N6O3/c1-4-11-42(3)20-33-38-18-29(40-33)25-14-27-22-46-32-17-26(15-28-23-45-31(16-25)36(27)37(28)32)30-19-39-34(41-30)21-43(12-5-2)35(44)13-24-9-7-6-8-10-24/h6-10,14-19H,4-5,11-13,20-23H2,1-3H3,(H,38,40)(H,39,41).
What are the key properties of N-[[5-[13-[2-[[methyl(propyl)amino]methyl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]methyl]-2-phenyl-N-propylacetamide?
N-[[5-[13-[2-[[methyl(propyl)amino]methyl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]methyl]-2-phenyl-N-propylacetamide has a molecular weight of 616.77 g/mol, XLogP of 6.74, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[13-[2-[[methyl(propyl)amino]methyl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]methyl]-2-phenyl-N-propylacetamide is sourced from PubChem (CID 134270146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).