2-chloro-6-methoxy-4-pyrrolidin-1-ylquinolin-1-ium-3-carbaldehyde

C15H16ClN2O2+ — CID 7450686

IUPAC2-chloro-6-methoxy-4-pyrrolidin-1-ylquinolin-1-ium-3-carbaldehyde
SMILESCOc1ccc2[nH+]c(Cl)c(C=O)c(N3CCCC3)c2c1
InChIInChI=1S/C15H15ClN2O2/c1-20-10-4-5-13-11(8-10)14(18-6-2-3-7-18)12(9-19)15(16)17-13/h4-5,8-9H,2-3,6-7H2,1H3/p+1
InChIKeyVOURQVICACCJFB-UHFFFAOYSA-O
MW291.76 g/mol
LogP2.73
Rot. Bonds3

About 2-chloro-6-methoxy-4-pyrrolidin-1-ylquinolin-1-ium-3-carbaldehyde

2-chloro-6-methoxy-4-pyrrolidin-1-ylquinolin-1-ium-3-carbaldehyde (PubChem CID 7450686) has the molecular formula C15H16ClN2O2+ and a molecular weight of 291.76 g/mol. Its IUPAC name is 2-chloro-6-methoxy-4-pyrrolidin-1-ylquinolin-1-ium-3-carbaldehyde.

Molecular Properties

Compound Name2-chloro-6-methoxy-4-pyrrolidin-1-ylquinolin-1-ium-3-carbaldehyde
PubChem CID7450686
Molecular FormulaC15H16ClN2O2+
Molecular Weight291.76 g/mol
Exact Mass291.09
IUPAC Name2-chloro-6-methoxy-4-pyrrolidin-1-ylquinolin-1-ium-3-carbaldehyde
SMILESCOc1ccc2[nH+]c(Cl)c(C=O)c(N3CCCC3)c2c1
InChIInChI=1S/C15H15ClN2O2/c1-20-10-4-5-13-11(8-10)14(18-6-2-3-7-18)12(9-19)15(16)17-13/h4-5,8-9H,2-3,6-7H2,1H3/p+1
InChIKeyVOURQVICACCJFB-UHFFFAOYSA-O
XLogP2.73
TPSA43.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.76
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3-(4-chlorophenyl)sulfonyl-6-methoxy-4-pyrrolidin-1-ylquinolin-1-ium
CID 2151510
2,4-dichloro-6-methoxy-3-piperidin-1-ylquinoline
CID 110272527
6-ethoxy-3-(4-methoxyphenyl)sulfonyl-4-piperidin-1-ylquinolin-1-ium
CID 2150562
3-(benzenesulfonyl)-6-methoxy-4-[(3S)-3-methylpiperidin-1-yl]quinolin-1-ium
CID 7470603
4-[6-methoxy-3-(4-methylphenyl)sulfonylquinolin-1-ium-4-yl]morpholine
CID 2144810
6-methoxy-3-(4-methylphenyl)sulfonyl-4-[(3R)-3-methylpiperidin-1-yl]quinolin-1-ium
CID 2150538
2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-6-methoxy-4-methylquinolin-1-ium
CID 7441767
6-methoxy-1-piperidin-1-ylnaphthalen-2-ol
CID 141446934
2-chloro-7-methoxy-4-methylquinoline-3-carbaldehyde
CID 84628269
2-(2-chloro-4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-7-carbaldehyde
CID 130319222
7-methoxy-2-piperidin-1-ylquinoline-3-carbaldehyde
CID 857615
[6-methoxy-4-(4-methylpiperazin-4-ium-1-yl)quinolin-1-ium-3-yl]-phenylmethanone
CID 2138340

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-methoxy-4-pyrrolidin-1-ylquinolin-1-ium-3-carbaldehyde?
The IUPAC name of 2-chloro-6-methoxy-4-pyrrolidin-1-ylquinolin-1-ium-3-carbaldehyde (CID 7450686) is 2-chloro-6-methoxy-4-pyrrolidin-1-ylquinolin-1-ium-3-carbaldehyde.
What is the SMILES notation for 2-chloro-6-methoxy-4-pyrrolidin-1-ylquinolin-1-ium-3-carbaldehyde?
The canonical SMILES for 2-chloro-6-methoxy-4-pyrrolidin-1-ylquinolin-1-ium-3-carbaldehyde is COc1ccc2[nH+]c(Cl)c(C=O)c(N3CCCC3)c2c1.
What is the InChIKey of 2-chloro-6-methoxy-4-pyrrolidin-1-ylquinolin-1-ium-3-carbaldehyde?
The InChIKey is VOURQVICACCJFB-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H15ClN2O2/c1-20-10-4-5-13-11(8-10)14(18-6-2-3-7-18)12(9-19)15(16)17-13/h4-5,8-9H,2-3,6-7H2,1H3/p+1.
What are the key properties of 2-chloro-6-methoxy-4-pyrrolidin-1-ylquinolin-1-ium-3-carbaldehyde?
2-chloro-6-methoxy-4-pyrrolidin-1-ylquinolin-1-ium-3-carbaldehyde has a molecular weight of 291.76 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-methoxy-4-pyrrolidin-1-ylquinolin-1-ium-3-carbaldehyde is sourced from PubChem (CID 7450686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).