2-[(3-aminophenyl)methyl]-1-[[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]piperidine-4-carboxylic acid

C36H34N6O2 — CID 46941034

IUPAC2-[(3-aminophenyl)methyl]-1-[[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]piperidine-4-carboxylic acid
SMILESCc1cc2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(C(=O)O)CC5Cc5cccc(N)c5)cc4)nc3n2n1
InChIInChI=1S/C36H34N6O2/c1-23-16-33-38-21-29-20-32(26-7-3-2-4-8-26)34(39-35(29)42(33)40-23)27-12-10-24(11-13-27)22-41-15-14-28(36(43)44)19-31(41)18-25-6-5-9-30(37)17-25/h2-13,16-17,20-21,28,31H,14-15,18-19,22,37H2,1H3,(H,43,44)
InChIKeyZBSHVMGCEBTCDL-UHFFFAOYSA-N
MW582.71 g/mol
LogP6.41
Rot. Bonds7

About 2-[(3-aminophenyl)methyl]-1-[[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]piperidine-4-carboxylic acid

2-[(3-aminophenyl)methyl]-1-[[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]piperidine-4-carboxylic acid (PubChem CID 46941034) has the molecular formula C36H34N6O2 and a molecular weight of 582.71 g/mol. Its IUPAC name is 2-[(3-aminophenyl)methyl]-1-[[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name2-[(3-aminophenyl)methyl]-1-[[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]piperidine-4-carboxylic acid
PubChem CID46941034
Molecular FormulaC36H34N6O2
Molecular Weight582.71 g/mol
Exact Mass582.27
IUPAC Name2-[(3-aminophenyl)methyl]-1-[[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]piperidine-4-carboxylic acid
SMILESCc1cc2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(C(=O)O)CC5Cc5cccc(N)c5)cc4)nc3n2n1
InChIInChI=1S/C36H34N6O2/c1-23-16-33-38-21-29-20-32(26-7-3-2-4-8-26)34(39-35(29)42(33)40-23)27-12-10-24(11-13-27)22-41-15-14-28(36(43)44)19-31(41)18-25-6-5-9-30(37)17-25/h2-13,16-17,20-21,28,31H,14-15,18-19,22,37H2,1H3,(H,43,44)
InChIKeyZBSHVMGCEBTCDL-UHFFFAOYSA-N
XLogP6.41
TPSA109.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.71
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[(3-aminophenyl)methyl]-1-[[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]piperidine-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-aminophenyl)methyl]-1-[[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]piperidine-4-carboxylic acid?
The IUPAC name of 2-[(3-aminophenyl)methyl]-1-[[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]piperidine-4-carboxylic acid (CID 46941034) is 2-[(3-aminophenyl)methyl]-1-[[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 2-[(3-aminophenyl)methyl]-1-[[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 2-[(3-aminophenyl)methyl]-1-[[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]piperidine-4-carboxylic acid is Cc1cc2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(C(=O)O)CC5Cc5cccc(N)c5)cc4)nc3n2n1.
What is the InChIKey of 2-[(3-aminophenyl)methyl]-1-[[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]piperidine-4-carboxylic acid?
The InChIKey is ZBSHVMGCEBTCDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34N6O2/c1-23-16-33-38-21-29-20-32(26-7-3-2-4-8-26)34(39-35(29)42(33)40-23)27-12-10-24(11-13-27)22-41-15-14-28(36(43)44)19-31(41)18-25-6-5-9-30(37)17-25/h2-13,16-17,20-21,28,31H,14-15,18-19,22,37H2,1H3,(H,43,44).
What are the key properties of 2-[(3-aminophenyl)methyl]-1-[[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]piperidine-4-carboxylic acid?
2-[(3-aminophenyl)methyl]-1-[[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]piperidine-4-carboxylic acid has a molecular weight of 582.71 g/mol, XLogP of 6.41, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-aminophenyl)methyl]-1-[[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 46941034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).