(4-cyanophenyl) 4-[3-fluoro-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]piperazine-1-carboxylate

C29H32FN5O4 — CID 91206858

IUPAC(4-cyanophenyl) 4-[3-fluoro-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]piperazine-1-carboxylate
SMILESCOc1cc2c(N3CCN(C(=O)Oc4ccc(C#N)cc4)CC3)c(F)cnc2cc1OCCCN1CCCC1
InChIInChI=1S/C29H32FN5O4/c1-37-26-17-23-25(18-27(26)38-16-4-11-33-9-2-3-10-33)32-20-24(30)28(23)34-12-14-35(15-13-34)29(36)39-22-7-5-21(19-31)6-8-22/h5-8,17-18,20H,2-4,9-16H2,1H3
InChIKeyHAEIRXDCSWCFDO-UHFFFAOYSA-N
MW533.60 g/mol
LogP4.44
Rot. Bonds8

About (4-cyanophenyl) 4-[3-fluoro-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]piperazine-1-carboxylate

(4-cyanophenyl) 4-[3-fluoro-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]piperazine-1-carboxylate (PubChem CID 91206858) has the molecular formula C29H32FN5O4 and a molecular weight of 533.60 g/mol. Its IUPAC name is (4-cyanophenyl) 4-[3-fluoro-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Name(4-cyanophenyl) 4-[3-fluoro-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]piperazine-1-carboxylate
PubChem CID91206858
Molecular FormulaC29H32FN5O4
Molecular Weight533.60 g/mol
Exact Mass533.24
IUPAC Name(4-cyanophenyl) 4-[3-fluoro-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]piperazine-1-carboxylate
SMILESCOc1cc2c(N3CCN(C(=O)Oc4ccc(C#N)cc4)CC3)c(F)cnc2cc1OCCCN1CCCC1
InChIInChI=1S/C29H32FN5O4/c1-37-26-17-23-25(18-27(26)38-16-4-11-33-9-2-3-10-33)32-20-24(30)28(23)34-12-14-35(15-13-34)29(36)39-22-7-5-21(19-31)6-8-22/h5-8,17-18,20H,2-4,9-16H2,1H3
InChIKeyHAEIRXDCSWCFDO-UHFFFAOYSA-N
XLogP4.44
TPSA91.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.60
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4-cyanophenyl) 4-[3-fluoro-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]piperazine-1-carboxylate with MolForge

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Related Compounds

4-[3-fluoro-6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]piperazine-1-carboxylic acid
CID 22284823
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-pyrrolidin-1-ylpropoxy)quinolin-4-yl]piperazine-1-carboxylic acid
CID 22284821
4-[[4-[3-cyano-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]piperazine-1-carbonyl]amino]benzoic acid
CID 22284852
4-[3-(aminomethyl)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide
CID 10187830
4-[3-fluoro-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]-N-(4-methylphenyl)piperazine-1-carboxamide
CID 163790632
6-methoxy-4-methyl-7-(3-pyrrolidin-1-ylpropoxy)quinoline-3-carbonitrile
CID 69171695
4-[3-cyano-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide
CID 10281928
4-[7-[3-[amino-[(Z)-2-aminoethenyl]amino]propoxy]-3-formyl-6-methoxyquinolin-4-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide
CID 142169746
4-[3-cyano-6-methoxy-7-(2-piperidin-2-ylethoxy)quinolin-4-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide
CID 22284819
8-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[c]quinoline
CID 135155449
ethyl 7-[3-[amino-[(Z)-2-aminoethenyl]amino]propoxy]-4-[4-[(4-cyanophenyl)carbamoyl]piperazin-1-yl]-6-methoxyquinoline-3-carboxylate
CID 142169747

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl) 4-[3-fluoro-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]piperazine-1-carboxylate?
The IUPAC name of (4-cyanophenyl) 4-[3-fluoro-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]piperazine-1-carboxylate (CID 91206858) is (4-cyanophenyl) 4-[3-fluoro-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for (4-cyanophenyl) 4-[3-fluoro-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for (4-cyanophenyl) 4-[3-fluoro-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]piperazine-1-carboxylate is COc1cc2c(N3CCN(C(=O)Oc4ccc(C#N)cc4)CC3)c(F)cnc2cc1OCCCN1CCCC1.
What is the InChIKey of (4-cyanophenyl) 4-[3-fluoro-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]piperazine-1-carboxylate?
The InChIKey is HAEIRXDCSWCFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN5O4/c1-37-26-17-23-25(18-27(26)38-16-4-11-33-9-2-3-10-33)32-20-24(30)28(23)34-12-14-35(15-13-34)29(36)39-22-7-5-21(19-31)6-8-22/h5-8,17-18,20H,2-4,9-16H2,1H3.
What are the key properties of (4-cyanophenyl) 4-[3-fluoro-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]piperazine-1-carboxylate?
(4-cyanophenyl) 4-[3-fluoro-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]piperazine-1-carboxylate has a molecular weight of 533.60 g/mol, XLogP of 4.44, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl) 4-[3-fluoro-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 91206858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).