5-[(Z)-3-[4-(4-benzhydrylpiperazin-1-yl)butylamino]-3-oxoprop-1-enyl]pyridine-2-carboxylic acid

C30H34N4O3 — CID 67893648

IUPAC5-[(Z)-3-[4-(4-benzhydrylpiperazin-1-yl)butylamino]-3-oxoprop-1-enyl]pyridine-2-carboxylic acid
SMILESO=C(/C=C\c1ccc(C(=O)O)nc1)NCCCCN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C30H34N4O3/c35-28(16-14-24-13-15-27(30(36)37)32-23-24)31-17-7-8-18-33-19-21-34(22-20-33)29(25-9-3-1-4-10-25)26-11-5-2-6-12-26/h1-6,9-16,23,29H,7-8,17-22H2,(H,31,35)(H,36,37)/b16-14-
InChIKeyRZMRCZIEYMPXOZ-PEZBUJJGSA-N
MW498.63 g/mol
LogP4.10
Rot. Bonds11

About 5-[(Z)-3-[4-(4-benzhydrylpiperazin-1-yl)butylamino]-3-oxoprop-1-enyl]pyridine-2-carboxylic acid

5-[(Z)-3-[4-(4-benzhydrylpiperazin-1-yl)butylamino]-3-oxoprop-1-enyl]pyridine-2-carboxylic acid (PubChem CID 67893648) has the molecular formula C30H34N4O3 and a molecular weight of 498.63 g/mol. Its IUPAC name is 5-[(Z)-3-[4-(4-benzhydrylpiperazin-1-yl)butylamino]-3-oxoprop-1-enyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[(Z)-3-[4-(4-benzhydrylpiperazin-1-yl)butylamino]-3-oxoprop-1-enyl]pyridine-2-carboxylic acid
PubChem CID67893648
Molecular FormulaC30H34N4O3
Molecular Weight498.63 g/mol
Exact Mass498.26
IUPAC Name5-[(Z)-3-[4-(4-benzhydrylpiperazin-1-yl)butylamino]-3-oxoprop-1-enyl]pyridine-2-carboxylic acid
SMILESO=C(/C=C\c1ccc(C(=O)O)nc1)NCCCCN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C30H34N4O3/c35-28(16-14-24-13-15-27(30(36)37)32-23-24)31-17-7-8-18-33-19-21-34(22-20-33)29(25-9-3-1-4-10-25)26-11-5-2-6-12-26/h1-6,9-16,23,29H,7-8,17-22H2,(H,31,35)(H,36,37)/b16-14-
InChIKeyRZMRCZIEYMPXOZ-PEZBUJJGSA-N
XLogP4.10
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.63
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-3-[4-(4-benzhydrylpiperazin-1-yl)butylamino]-3-oxoprop-1-enyl]pyridine-2-carboxylic acid?
The IUPAC name of 5-[(Z)-3-[4-(4-benzhydrylpiperazin-1-yl)butylamino]-3-oxoprop-1-enyl]pyridine-2-carboxylic acid (CID 67893648) is 5-[(Z)-3-[4-(4-benzhydrylpiperazin-1-yl)butylamino]-3-oxoprop-1-enyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[(Z)-3-[4-(4-benzhydrylpiperazin-1-yl)butylamino]-3-oxoprop-1-enyl]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[(Z)-3-[4-(4-benzhydrylpiperazin-1-yl)butylamino]-3-oxoprop-1-enyl]pyridine-2-carboxylic acid is O=C(/C=C\c1ccc(C(=O)O)nc1)NCCCCN1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 5-[(Z)-3-[4-(4-benzhydrylpiperazin-1-yl)butylamino]-3-oxoprop-1-enyl]pyridine-2-carboxylic acid?
The InChIKey is RZMRCZIEYMPXOZ-PEZBUJJGSA-N. The full InChI is InChI=1S/C30H34N4O3/c35-28(16-14-24-13-15-27(30(36)37)32-23-24)31-17-7-8-18-33-19-21-34(22-20-33)29(25-9-3-1-4-10-25)26-11-5-2-6-12-26/h1-6,9-16,23,29H,7-8,17-22H2,(H,31,35)(H,36,37)/b16-14-.
What are the key properties of 5-[(Z)-3-[4-(4-benzhydrylpiperazin-1-yl)butylamino]-3-oxoprop-1-enyl]pyridine-2-carboxylic acid?
5-[(Z)-3-[4-(4-benzhydrylpiperazin-1-yl)butylamino]-3-oxoprop-1-enyl]pyridine-2-carboxylic acid has a molecular weight of 498.63 g/mol, XLogP of 4.10, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-3-[4-(4-benzhydrylpiperazin-1-yl)butylamino]-3-oxoprop-1-enyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 67893648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).