5-[[1-[(4-methoxy-3-nitrophenyl)methyl]pyrrolidin-3-yl]methyl]isoquinoline

C22H23N3O3 — CID 159974796

IUPAC5-[[1-[(4-methoxy-3-nitrophenyl)methyl]pyrrolidin-3-yl]methyl]isoquinoline
SMILESCOc1ccc(CN2CCC(Cc3cccc4cnccc34)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H23N3O3/c1-28-22-6-5-16(12-21(22)25(26)27)14-24-10-8-17(15-24)11-18-3-2-4-19-13-23-9-7-20(18)19/h2-7,9,12-13,17H,8,10-11,14-15H2,1H3
InChIKeyOEZYBTMGSQAASP-UHFFFAOYSA-N
MW377.44 g/mol
LogP4.22
Rot. Bonds6

About 5-[[1-[(4-methoxy-3-nitrophenyl)methyl]pyrrolidin-3-yl]methyl]isoquinoline

5-[[1-[(4-methoxy-3-nitrophenyl)methyl]pyrrolidin-3-yl]methyl]isoquinoline (PubChem CID 159974796) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is 5-[[1-[(4-methoxy-3-nitrophenyl)methyl]pyrrolidin-3-yl]methyl]isoquinoline.

Molecular Properties

Compound Name5-[[1-[(4-methoxy-3-nitrophenyl)methyl]pyrrolidin-3-yl]methyl]isoquinoline
PubChem CID159974796
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Name5-[[1-[(4-methoxy-3-nitrophenyl)methyl]pyrrolidin-3-yl]methyl]isoquinoline
SMILESCOc1ccc(CN2CCC(Cc3cccc4cnccc34)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H23N3O3/c1-28-22-6-5-16(12-21(22)25(26)27)14-24-10-8-17(15-24)11-18-3-2-4-19-13-23-9-7-20(18)19/h2-7,9,12-13,17H,8,10-11,14-15H2,1H3
InChIKeyOEZYBTMGSQAASP-UHFFFAOYSA-N
XLogP4.22
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1-[(4-methoxy-3-nitrophenyl)methyl]pyrrolidin-3-yl]isoquinolin-5-amine
CID 90152292
5-[[1-[(3-nitrophenyl)methyl]piperidin-4-yl]methyl]isoquinoline
CID 157122362
methyl 3-[[3-(isoquinolin-5-ylmethyl)piperidin-1-yl]methyl]benzoate
CID 158081850
propyl 3-[[3-(isoquinolin-5-ylmethyl)piperidin-1-yl]methyl]benzoate
CID 153051649
4-(cyclopropylmethyl)-1-methoxy-2-nitrobenzene
CID 11735902
N-[[1-[(4-methoxy-3-nitrophenyl)methyl]piperidin-4-yl]methyl]ethanamine
CID 119927956
N-(cyclopropylmethyl)-1-[(4-methoxy-3-nitrophenyl)methyl]piperidin-4-amine
CID 119926501
1-[(4-methoxy-3-nitrophenyl)methyl]-3-methylpiperazine;hydrochloride
CID 119924418
1-[(4-methoxy-3-nitrophenyl)methyl]piperidine-4-carboxylic acid;hydrochloride
CID 119906663
methyl 3-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]benzoate
CID 71465019
5-[1-[(4-methoxy-3-nitrophenyl)methyl]piperidin-4-yl]-3-methyl-1,2,4-oxadiazole
CID 86829479
1-[(4-chloro-3-nitrophenyl)methyl]-3-(methoxymethyl)pyrrolidine
CID 64569921

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[(4-methoxy-3-nitrophenyl)methyl]pyrrolidin-3-yl]methyl]isoquinoline?
The IUPAC name of 5-[[1-[(4-methoxy-3-nitrophenyl)methyl]pyrrolidin-3-yl]methyl]isoquinoline (CID 159974796) is 5-[[1-[(4-methoxy-3-nitrophenyl)methyl]pyrrolidin-3-yl]methyl]isoquinoline.
What is the SMILES notation for 5-[[1-[(4-methoxy-3-nitrophenyl)methyl]pyrrolidin-3-yl]methyl]isoquinoline?
The canonical SMILES for 5-[[1-[(4-methoxy-3-nitrophenyl)methyl]pyrrolidin-3-yl]methyl]isoquinoline is COc1ccc(CN2CCC(Cc3cccc4cnccc34)C2)cc1[N+](=O)[O-].
What is the InChIKey of 5-[[1-[(4-methoxy-3-nitrophenyl)methyl]pyrrolidin-3-yl]methyl]isoquinoline?
The InChIKey is OEZYBTMGSQAASP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-28-22-6-5-16(12-21(22)25(26)27)14-24-10-8-17(15-24)11-18-3-2-4-19-13-23-9-7-20(18)19/h2-7,9,12-13,17H,8,10-11,14-15H2,1H3.
What are the key properties of 5-[[1-[(4-methoxy-3-nitrophenyl)methyl]pyrrolidin-3-yl]methyl]isoquinoline?
5-[[1-[(4-methoxy-3-nitrophenyl)methyl]pyrrolidin-3-yl]methyl]isoquinoline has a molecular weight of 377.44 g/mol, XLogP of 4.22, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[(4-methoxy-3-nitrophenyl)methyl]pyrrolidin-3-yl]methyl]isoquinoline is sourced from PubChem (CID 159974796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).