4-[3-[1-[(1-benzylpiperidin-4-yl)-methylcarbamoyl]imidazol-4-yl]benzoyl]-2-tert-butylpiperazine-1-carboxylic acid

C33H42N6O4 — CID 130385080

IUPAC4-[3-[1-[(1-benzylpiperidin-4-yl)-methylcarbamoyl]imidazol-4-yl]benzoyl]-2-tert-butylpiperazine-1-carboxylic acid
SMILESCN(C(=O)n1cnc(-c2cccc(C(=O)N3CCN(C(=O)O)C(C(C)(C)C)C3)c2)c1)C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C33H42N6O4/c1-33(2,3)29-22-37(17-18-39(29)32(42)43)30(40)26-12-8-11-25(19-26)28-21-38(23-34-28)31(41)35(4)27-13-15-36(16-14-27)20-24-9-6-5-7-10-24/h5-12,19,21,23,27,29H,13-18,20,22H2,1-4H3,(H,42,43)
InChIKeyHBTYVNBIGNFHKH-UHFFFAOYSA-N
MW586.74 g/mol
LogP4.97
Rot. Bonds5

About 4-[3-[1-[(1-benzylpiperidin-4-yl)-methylcarbamoyl]imidazol-4-yl]benzoyl]-2-tert-butylpiperazine-1-carboxylic acid

4-[3-[1-[(1-benzylpiperidin-4-yl)-methylcarbamoyl]imidazol-4-yl]benzoyl]-2-tert-butylpiperazine-1-carboxylic acid (PubChem CID 130385080) has the molecular formula C33H42N6O4 and a molecular weight of 586.74 g/mol. Its IUPAC name is 4-[3-[1-[(1-benzylpiperidin-4-yl)-methylcarbamoyl]imidazol-4-yl]benzoyl]-2-tert-butylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-[1-[(1-benzylpiperidin-4-yl)-methylcarbamoyl]imidazol-4-yl]benzoyl]-2-tert-butylpiperazine-1-carboxylic acid
PubChem CID130385080
Molecular FormulaC33H42N6O4
Molecular Weight586.74 g/mol
Exact Mass586.33
IUPAC Name4-[3-[1-[(1-benzylpiperidin-4-yl)-methylcarbamoyl]imidazol-4-yl]benzoyl]-2-tert-butylpiperazine-1-carboxylic acid
SMILESCN(C(=O)n1cnc(-c2cccc(C(=O)N3CCN(C(=O)O)C(C(C)(C)C)C3)c2)c1)C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C33H42N6O4/c1-33(2,3)29-22-37(17-18-39(29)32(42)43)30(40)26-12-8-11-25(19-26)28-21-38(23-34-28)31(41)35(4)27-13-15-36(16-14-27)20-24-9-6-5-7-10-24/h5-12,19,21,23,27,29H,13-18,20,22H2,1-4H3,(H,42,43)
InChIKeyHBTYVNBIGNFHKH-UHFFFAOYSA-N
XLogP4.97
TPSA102.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.74
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-[(1-benzylpiperidin-4-yl)-methylcarbamoyl]imidazol-4-yl]benzoyl]-2-tert-butylpiperazine-1-carboxylic acid?
The IUPAC name of 4-[3-[1-[(1-benzylpiperidin-4-yl)-methylcarbamoyl]imidazol-4-yl]benzoyl]-2-tert-butylpiperazine-1-carboxylic acid (CID 130385080) is 4-[3-[1-[(1-benzylpiperidin-4-yl)-methylcarbamoyl]imidazol-4-yl]benzoyl]-2-tert-butylpiperazine-1-carboxylic acid.
What is the SMILES notation for 4-[3-[1-[(1-benzylpiperidin-4-yl)-methylcarbamoyl]imidazol-4-yl]benzoyl]-2-tert-butylpiperazine-1-carboxylic acid?
The canonical SMILES for 4-[3-[1-[(1-benzylpiperidin-4-yl)-methylcarbamoyl]imidazol-4-yl]benzoyl]-2-tert-butylpiperazine-1-carboxylic acid is CN(C(=O)n1cnc(-c2cccc(C(=O)N3CCN(C(=O)O)C(C(C)(C)C)C3)c2)c1)C1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 4-[3-[1-[(1-benzylpiperidin-4-yl)-methylcarbamoyl]imidazol-4-yl]benzoyl]-2-tert-butylpiperazine-1-carboxylic acid?
The InChIKey is HBTYVNBIGNFHKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N6O4/c1-33(2,3)29-22-37(17-18-39(29)32(42)43)30(40)26-12-8-11-25(19-26)28-21-38(23-34-28)31(41)35(4)27-13-15-36(16-14-27)20-24-9-6-5-7-10-24/h5-12,19,21,23,27,29H,13-18,20,22H2,1-4H3,(H,42,43).
What are the key properties of 4-[3-[1-[(1-benzylpiperidin-4-yl)-methylcarbamoyl]imidazol-4-yl]benzoyl]-2-tert-butylpiperazine-1-carboxylic acid?
4-[3-[1-[(1-benzylpiperidin-4-yl)-methylcarbamoyl]imidazol-4-yl]benzoyl]-2-tert-butylpiperazine-1-carboxylic acid has a molecular weight of 586.74 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-[(1-benzylpiperidin-4-yl)-methylcarbamoyl]imidazol-4-yl]benzoyl]-2-tert-butylpiperazine-1-carboxylic acid is sourced from PubChem (CID 130385080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).