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

C23H29N5O4 — CID 22284821

IUPAC4-[3-cyano-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]piperazine-1-carboxylic acid
SMILESCOc1cc2c(N3CCN(C(=O)O)CC3)c(C#N)cnc2cc1OCCCN1CCCC1
InChIInChI=1S/C23H29N5O4/c1-31-20-13-18-19(14-21(20)32-12-4-7-26-5-2-3-6-26)25-16-17(15-24)22(18)27-8-10-28(11-9-27)23(29)30/h13-14,16H,2-12H2,1H3,(H,29,30)
InChIKeyVDUHSAXBKCXOPQ-UHFFFAOYSA-N
MW439.52 g/mol
LogP2.78
Rot. Bonds7

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

4-[3-cyano-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]piperazine-1-carboxylic acid (PubChem CID 22284821) has the molecular formula C23H29N5O4 and a molecular weight of 439.52 g/mol. Its IUPAC name is 4-[3-cyano-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-cyano-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]piperazine-1-carboxylic acid
PubChem CID22284821
Molecular FormulaC23H29N5O4
Molecular Weight439.52 g/mol
Exact Mass439.22
IUPAC Name4-[3-cyano-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]piperazine-1-carboxylic acid
SMILESCOc1cc2c(N3CCN(C(=O)O)CC3)c(C#N)cnc2cc1OCCCN1CCCC1
InChIInChI=1S/C23H29N5O4/c1-31-20-13-18-19(14-21(20)32-12-4-7-26-5-2-3-6-26)25-16-17(15-24)22(18)27-8-10-28(11-9-27)23(29)30/h13-14,16H,2-12H2,1H3,(H,29,30)
InChIKeyVDUHSAXBKCXOPQ-UHFFFAOYSA-N
XLogP2.78
TPSA102.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-[3-cyano-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]piperazine-1-carbonyl]amino]benzoic acid
CID 22284852
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
4-[4-(2-aminoacetyl)-1,4-diazepan-1-yl]-6,7-dimethoxyquinoline-3-carbonitrile;hydrochloride
CID 156823976
(4-cyanophenyl) 4-[3-fluoro-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]piperazine-1-carboxylate
CID 91206858
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-[4-[3-(1,3-dioxoisoindol-2-yl)propyl]-1,4-diazepan-1-yl]-6,7-dimethoxyquinoline-3-carbonitrile
CID 156824023
8-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[c]quinoline
CID 135155449
6-methoxy-4-methyl-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile
CID 149186313
4-[3-cyano-6-methoxy-7-(2-piperidin-2-ylethoxy)quinolin-4-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide
CID 22284819
tert-butyl N-[3-[4-(3-cyano-6,7-dimethoxyquinolin-4-yl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate
CID 156823997

Frequently Asked Questions

What is the IUPAC name of 4-[3-cyano-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[3-cyano-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]piperazine-1-carboxylic acid (CID 22284821) is 4-[3-cyano-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[3-cyano-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[3-cyano-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]piperazine-1-carboxylic acid is COc1cc2c(N3CCN(C(=O)O)CC3)c(C#N)cnc2cc1OCCCN1CCCC1.
What is the InChIKey of 4-[3-cyano-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]piperazine-1-carboxylic acid?
The InChIKey is VDUHSAXBKCXOPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O4/c1-31-20-13-18-19(14-21(20)32-12-4-7-26-5-2-3-6-26)25-16-17(15-24)22(18)27-8-10-28(11-9-27)23(29)30/h13-14,16H,2-12H2,1H3,(H,29,30).
What are the key properties of 4-[3-cyano-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]piperazine-1-carboxylic acid?
4-[3-cyano-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]piperazine-1-carboxylic acid has a molecular weight of 439.52 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-cyano-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 22284821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).