4-[[4-[3-cyano-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]piperazine-1-carbonyl]amino]benzoic acid

C30H34N6O5 — CID 22284852

IUPAC4-[[4-[3-cyano-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]piperazine-1-carbonyl]amino]benzoic acid
SMILESCOc1cc2c(N3CCN(C(=O)Nc4ccc(C(=O)O)cc4)CC3)c(C#N)cnc2cc1OCCCN1CCCC1
InChIInChI=1S/C30H34N6O5/c1-40-26-17-24-25(18-27(26)41-16-4-11-34-9-2-3-10-34)32-20-22(19-31)28(24)35-12-14-36(15-13-35)30(39)33-23-7-5-21(6-8-23)29(37)38/h5-8,17-18,20H,2-4,9-16H2,1H3,(H,33,39)(H,37,38)
InChIKeyZXIFXLSGRSFVAG-UHFFFAOYSA-N
MW558.64 g/mol
LogP4.03
Rot. Bonds9

About 4-[[4-[3-cyano-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]piperazine-1-carbonyl]amino]benzoic acid

4-[[4-[3-cyano-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]piperazine-1-carbonyl]amino]benzoic acid (PubChem CID 22284852) has the molecular formula C30H34N6O5 and a molecular weight of 558.64 g/mol. Its IUPAC name is 4-[[4-[3-cyano-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]piperazine-1-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[4-[3-cyano-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]piperazine-1-carbonyl]amino]benzoic acid
PubChem CID22284852
Molecular FormulaC30H34N6O5
Molecular Weight558.64 g/mol
Exact Mass558.26
IUPAC Name4-[[4-[3-cyano-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]piperazine-1-carbonyl]amino]benzoic acid
SMILESCOc1cc2c(N3CCN(C(=O)Nc4ccc(C(=O)O)cc4)CC3)c(C#N)cnc2cc1OCCCN1CCCC1
InChIInChI=1S/C30H34N6O5/c1-40-26-17-24-25(18-27(26)41-16-4-11-34-9-2-3-10-34)32-20-22(19-31)28(24)35-12-14-36(15-13-35)30(39)33-23-7-5-21(6-8-23)29(37)38/h5-8,17-18,20H,2-4,9-16H2,1H3,(H,33,39)(H,37,38)
InChIKeyZXIFXLSGRSFVAG-UHFFFAOYSA-N
XLogP4.03
TPSA131.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.64
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[[4-[3-cyano-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]piperazine-1-carbonyl]amino]benzoic acid with MolForge

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Related Compounds

4-[3-cyano-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]piperazine-1-carboxylic acid
CID 22284821
N-(4-cyanophenyl)-4-[3-(hydroxymethyl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]piperazine-1-carboxamide
CID 10230748
4-[3-cyano-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide
CID 10281928
4-[3-cyano-6-methoxy-7-(2-piperidin-2-ylethoxy)quinolin-4-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide
CID 22284819
4-[3-(aminomethyl)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide
CID 10187830
4-[3-cyano-6-methoxy-7-(2-methoxyethoxy)quinolin-4-yl]-N-[4-(1H-indol-5-yloxy)phenyl]piperazine-1-carboxamide
CID 10210623
4-[3-fluoro-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]-N-(4-methylphenyl)piperazine-1-carboxamide
CID 163790632
4-[3-fluoro-6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]piperazine-1-carboxylic acid
CID 22284823
6-methoxy-4-methyl-7-(3-pyrrolidin-1-ylpropoxy)quinoline-3-carbonitrile
CID 69171695
methane;4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-(4-methylphenyl)piperazine-1-carboxamide;sulfuric acid
CID 158781119
(4-cyanophenyl) 4-[3-fluoro-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]piperazine-1-carboxylate
CID 91206858
4-[7-[3-[amino-[(Z)-2-aminoethenyl]amino]propoxy]-3-formyl-6-methoxyquinolin-4-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide
CID 142169746

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[3-cyano-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]piperazine-1-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[[4-[3-cyano-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]piperazine-1-carbonyl]amino]benzoic acid (CID 22284852) is 4-[[4-[3-cyano-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]piperazine-1-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[[4-[3-cyano-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]piperazine-1-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[4-[3-cyano-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]piperazine-1-carbonyl]amino]benzoic acid is COc1cc2c(N3CCN(C(=O)Nc4ccc(C(=O)O)cc4)CC3)c(C#N)cnc2cc1OCCCN1CCCC1.
What is the InChIKey of 4-[[4-[3-cyano-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]piperazine-1-carbonyl]amino]benzoic acid?
The InChIKey is ZXIFXLSGRSFVAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O5/c1-40-26-17-24-25(18-27(26)41-16-4-11-34-9-2-3-10-34)32-20-22(19-31)28(24)35-12-14-36(15-13-35)30(39)33-23-7-5-21(6-8-23)29(37)38/h5-8,17-18,20H,2-4,9-16H2,1H3,(H,33,39)(H,37,38).
What are the key properties of 4-[[4-[3-cyano-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]piperazine-1-carbonyl]amino]benzoic acid?
4-[[4-[3-cyano-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]piperazine-1-carbonyl]amino]benzoic acid has a molecular weight of 558.64 g/mol, XLogP of 4.03, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[3-cyano-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]piperazine-1-carbonyl]amino]benzoic acid is sourced from PubChem (CID 22284852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).