4-[(3-chloro-4-methoxyphenyl)methyl]-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyridine-3-carbaldehyde

C19H21ClN2O3 — CID 87905612

IUPAC4-[(3-chloro-4-methoxyphenyl)methyl]-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyridine-3-carbaldehyde
SMILESCOc1ccc(Cc2cc(N3CCC[C@H]3CO)ncc2C=O)cc1Cl
InChIInChI=1S/C19H21ClN2O3/c1-25-18-5-4-13(8-17(18)20)7-14-9-19(21-10-15(14)11-23)22-6-2-3-16(22)12-24/h4-5,8-11,16,24H,2-3,6-7,12H2,1H3/t16-/m0/s1
InChIKeyJFRVIYJJWYQQNE-INIZCTEOSA-N
MW360.84 g/mol
LogP3.11
Rot. Bonds6

About 4-[(3-chloro-4-methoxyphenyl)methyl]-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyridine-3-carbaldehyde

4-[(3-chloro-4-methoxyphenyl)methyl]-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyridine-3-carbaldehyde (PubChem CID 87905612) has the molecular formula C19H21ClN2O3 and a molecular weight of 360.84 g/mol. Its IUPAC name is 4-[(3-chloro-4-methoxyphenyl)methyl]-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyridine-3-carbaldehyde.

Molecular Properties

Compound Name4-[(3-chloro-4-methoxyphenyl)methyl]-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyridine-3-carbaldehyde
PubChem CID87905612
Molecular FormulaC19H21ClN2O3
Molecular Weight360.84 g/mol
Exact Mass360.12
IUPAC Name4-[(3-chloro-4-methoxyphenyl)methyl]-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyridine-3-carbaldehyde
SMILESCOc1ccc(Cc2cc(N3CCC[C@H]3CO)ncc2C=O)cc1Cl
InChIInChI=1S/C19H21ClN2O3/c1-25-18-5-4-13(8-17(18)20)7-14-9-19(21-10-15(14)11-23)22-6-2-3-16(22)12-24/h4-5,8-11,16,24H,2-3,6-7,12H2,1H3/t16-/m0/s1
InChIKeyJFRVIYJJWYQQNE-INIZCTEOSA-N
XLogP3.11
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.84
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-4-methoxyphenyl)methyl]-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyridine-3-carbaldehyde?
The IUPAC name of 4-[(3-chloro-4-methoxyphenyl)methyl]-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyridine-3-carbaldehyde (CID 87905612) is 4-[(3-chloro-4-methoxyphenyl)methyl]-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyridine-3-carbaldehyde.
What is the SMILES notation for 4-[(3-chloro-4-methoxyphenyl)methyl]-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyridine-3-carbaldehyde?
The canonical SMILES for 4-[(3-chloro-4-methoxyphenyl)methyl]-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyridine-3-carbaldehyde is COc1ccc(Cc2cc(N3CCC[C@H]3CO)ncc2C=O)cc1Cl.
What is the InChIKey of 4-[(3-chloro-4-methoxyphenyl)methyl]-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyridine-3-carbaldehyde?
The InChIKey is JFRVIYJJWYQQNE-INIZCTEOSA-N. The full InChI is InChI=1S/C19H21ClN2O3/c1-25-18-5-4-13(8-17(18)20)7-14-9-19(21-10-15(14)11-23)22-6-2-3-16(22)12-24/h4-5,8-11,16,24H,2-3,6-7,12H2,1H3/t16-/m0/s1.
What are the key properties of 4-[(3-chloro-4-methoxyphenyl)methyl]-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyridine-3-carbaldehyde?
4-[(3-chloro-4-methoxyphenyl)methyl]-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyridine-3-carbaldehyde has a molecular weight of 360.84 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-4-methoxyphenyl)methyl]-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyridine-3-carbaldehyde is sourced from PubChem (CID 87905612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).