2-[[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]piperidin-4-yl]carbamoyl]benzoic acid

C36H32N6O3 — CID 46940327

IUPAC2-[[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]piperidin-4-yl]carbamoyl]benzoic acid
SMILESCc1cc2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(NC(=O)c6ccccc6C(=O)O)CC5)cc4)nc3n2n1
InChIInChI=1S/C36H32N6O3/c1-23-19-32-37-21-27-20-31(25-7-3-2-4-8-25)33(39-34(27)42(32)40-23)26-13-11-24(12-14-26)22-41-17-15-28(16-18-41)38-35(43)29-9-5-6-10-30(29)36(44)45/h2-14,19-21,28H,15-18,22H2,1H3,(H,38,43)(H,44,45)
InChIKeyJNDDBYFTMGBCQG-UHFFFAOYSA-N
MW596.69 g/mol
LogP6.01
Rot. Bonds7

About 2-[[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]piperidin-4-yl]carbamoyl]benzoic acid

2-[[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]piperidin-4-yl]carbamoyl]benzoic acid (PubChem CID 46940327) has the molecular formula C36H32N6O3 and a molecular weight of 596.69 g/mol. Its IUPAC name is 2-[[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]piperidin-4-yl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[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]piperidin-4-yl]carbamoyl]benzoic acid
PubChem CID46940327
Molecular FormulaC36H32N6O3
Molecular Weight596.69 g/mol
Exact Mass596.25
IUPAC Name2-[[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]piperidin-4-yl]carbamoyl]benzoic acid
SMILESCc1cc2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(NC(=O)c6ccccc6C(=O)O)CC5)cc4)nc3n2n1
InChIInChI=1S/C36H32N6O3/c1-23-19-32-37-21-27-20-31(25-7-3-2-4-8-25)33(39-34(27)42(32)40-23)26-13-11-24(12-14-26)22-41-17-15-28(16-18-41)38-35(43)29-9-5-6-10-30(29)36(44)45/h2-14,19-21,28H,15-18,22H2,1H3,(H,38,43)(H,44,45)
InChIKeyJNDDBYFTMGBCQG-UHFFFAOYSA-N
XLogP6.01
TPSA112.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.69
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[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]piperidin-4-yl]carbamoyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[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]piperidin-4-yl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[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]piperidin-4-yl]carbamoyl]benzoic acid (CID 46940327) is 2-[[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]piperidin-4-yl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[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]piperidin-4-yl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[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]piperidin-4-yl]carbamoyl]benzoic acid is Cc1cc2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(NC(=O)c6ccccc6C(=O)O)CC5)cc4)nc3n2n1.
What is the InChIKey of 2-[[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]piperidin-4-yl]carbamoyl]benzoic acid?
The InChIKey is JNDDBYFTMGBCQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32N6O3/c1-23-19-32-37-21-27-20-31(25-7-3-2-4-8-25)33(39-34(27)42(32)40-23)26-13-11-24(12-14-26)22-41-17-15-28(16-18-41)38-35(43)29-9-5-6-10-30(29)36(44)45/h2-14,19-21,28H,15-18,22H2,1H3,(H,38,43)(H,44,45).
What are the key properties of 2-[[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]piperidin-4-yl]carbamoyl]benzoic acid?
2-[[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]piperidin-4-yl]carbamoyl]benzoic acid has a molecular weight of 596.69 g/mol, XLogP of 6.01, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[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]piperidin-4-yl]carbamoyl]benzoic acid is sourced from PubChem (CID 46940327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).