1-[2-[3-(4-methylpiperazin-1-yl)-6-[2-[methyl(propyl)amino]ethylimino]xanthen-9-yl]benzoyl]piperidine-4-carboxylic acid

C37H45N5O4 — CID 90382296

IUPAC1-[2-[3-(4-methylpiperazin-1-yl)-6-[2-[methyl(propyl)amino]ethylimino]xanthen-9-yl]benzoyl]piperidine-4-carboxylic acid
SMILESCCCN(C)CC/N=c1\ccc2c(-c3ccccc3C(=O)N3CCC(C(=O)O)CC3)c3ccc(N4CCN(C)CC4)cc3oc-2c1
InChIInChI=1S/C37H45N5O4/c1-4-16-39(2)19-15-38-27-9-11-31-33(24-27)46-34-25-28(41-22-20-40(3)21-23-41)10-12-32(34)35(31)29-7-5-6-8-30(29)36(43)42-17-13-26(14-18-42)37(44)45/h5-12,24-26H,4,13-23H2,1-3H3,(H,44,45)/b38-27+
InChIKeyGRVWFFLHZQWMAE-ACPRRRJJSA-N
MW623.80 g/mol
LogP5.14
Rot. Bonds9

About 1-[2-[3-(4-methylpiperazin-1-yl)-6-[2-[methyl(propyl)amino]ethylimino]xanthen-9-yl]benzoyl]piperidine-4-carboxylic acid

1-[2-[3-(4-methylpiperazin-1-yl)-6-[2-[methyl(propyl)amino]ethylimino]xanthen-9-yl]benzoyl]piperidine-4-carboxylic acid (PubChem CID 90382296) has the molecular formula C37H45N5O4 and a molecular weight of 623.80 g/mol. Its IUPAC name is 1-[2-[3-(4-methylpiperazin-1-yl)-6-[2-[methyl(propyl)amino]ethylimino]xanthen-9-yl]benzoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[3-(4-methylpiperazin-1-yl)-6-[2-[methyl(propyl)amino]ethylimino]xanthen-9-yl]benzoyl]piperidine-4-carboxylic acid
PubChem CID90382296
Molecular FormulaC37H45N5O4
Molecular Weight623.80 g/mol
Exact Mass623.35
IUPAC Name1-[2-[3-(4-methylpiperazin-1-yl)-6-[2-[methyl(propyl)amino]ethylimino]xanthen-9-yl]benzoyl]piperidine-4-carboxylic acid
SMILESCCCN(C)CC/N=c1\ccc2c(-c3ccccc3C(=O)N3CCC(C(=O)O)CC3)c3ccc(N4CCN(C)CC4)cc3oc-2c1
InChIInChI=1S/C37H45N5O4/c1-4-16-39(2)19-15-38-27-9-11-31-33(24-27)46-34-25-28(41-22-20-40(3)21-23-41)10-12-32(34)35(31)29-7-5-6-8-30(29)36(43)42-17-13-26(14-18-42)37(44)45/h5-12,24-26H,4,13-23H2,1-3H3,(H,44,45)/b38-27+
InChIKeyGRVWFFLHZQWMAE-ACPRRRJJSA-N
XLogP5.14
TPSA92.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.80
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(4-methylpiperazin-1-yl)-6-[2-[methyl(propyl)amino]ethylimino]xanthen-9-yl]benzoyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-[3-(4-methylpiperazin-1-yl)-6-[2-[methyl(propyl)amino]ethylimino]xanthen-9-yl]benzoyl]piperidine-4-carboxylic acid (CID 90382296) is 1-[2-[3-(4-methylpiperazin-1-yl)-6-[2-[methyl(propyl)amino]ethylimino]xanthen-9-yl]benzoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-[3-(4-methylpiperazin-1-yl)-6-[2-[methyl(propyl)amino]ethylimino]xanthen-9-yl]benzoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-[3-(4-methylpiperazin-1-yl)-6-[2-[methyl(propyl)amino]ethylimino]xanthen-9-yl]benzoyl]piperidine-4-carboxylic acid is CCCN(C)CC/N=c1\ccc2c(-c3ccccc3C(=O)N3CCC(C(=O)O)CC3)c3ccc(N4CCN(C)CC4)cc3oc-2c1.
What is the InChIKey of 1-[2-[3-(4-methylpiperazin-1-yl)-6-[2-[methyl(propyl)amino]ethylimino]xanthen-9-yl]benzoyl]piperidine-4-carboxylic acid?
The InChIKey is GRVWFFLHZQWMAE-ACPRRRJJSA-N. The full InChI is InChI=1S/C37H45N5O4/c1-4-16-39(2)19-15-38-27-9-11-31-33(24-27)46-34-25-28(41-22-20-40(3)21-23-41)10-12-32(34)35(31)29-7-5-6-8-30(29)36(43)42-17-13-26(14-18-42)37(44)45/h5-12,24-26H,4,13-23H2,1-3H3,(H,44,45)/b38-27+.
What are the key properties of 1-[2-[3-(4-methylpiperazin-1-yl)-6-[2-[methyl(propyl)amino]ethylimino]xanthen-9-yl]benzoyl]piperidine-4-carboxylic acid?
1-[2-[3-(4-methylpiperazin-1-yl)-6-[2-[methyl(propyl)amino]ethylimino]xanthen-9-yl]benzoyl]piperidine-4-carboxylic acid has a molecular weight of 623.80 g/mol, XLogP of 5.14, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(4-methylpiperazin-1-yl)-6-[2-[methyl(propyl)amino]ethylimino]xanthen-9-yl]benzoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 90382296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).