N-[1-[(4-methoxy-3-nitrophenyl)methyl]pyrrolidin-3-yl]isoquinolin-5-amine

C21H22N4O3 — CID 90152292

IUPACN-[1-[(4-methoxy-3-nitrophenyl)methyl]pyrrolidin-3-yl]isoquinolin-5-amine
SMILESCOc1ccc(CN2CCC(Nc3cccc4cnccc34)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H22N4O3/c1-28-21-6-5-15(11-20(21)25(26)27)13-24-10-8-17(14-24)23-19-4-2-3-16-12-22-9-7-18(16)19/h2-7,9,11-12,17,23H,8,10,13-14H2,1H3
InChIKeySJQOPHTTXKEYRR-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.84
Rot. Bonds6

About N-[1-[(4-methoxy-3-nitrophenyl)methyl]pyrrolidin-3-yl]isoquinolin-5-amine

N-[1-[(4-methoxy-3-nitrophenyl)methyl]pyrrolidin-3-yl]isoquinolin-5-amine (PubChem CID 90152292) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is N-[1-[(4-methoxy-3-nitrophenyl)methyl]pyrrolidin-3-yl]isoquinolin-5-amine.

Molecular Properties

Compound NameN-[1-[(4-methoxy-3-nitrophenyl)methyl]pyrrolidin-3-yl]isoquinolin-5-amine
PubChem CID90152292
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC NameN-[1-[(4-methoxy-3-nitrophenyl)methyl]pyrrolidin-3-yl]isoquinolin-5-amine
SMILESCOc1ccc(CN2CCC(Nc3cccc4cnccc34)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H22N4O3/c1-28-21-6-5-15(11-20(21)25(26)27)13-24-10-8-17(14-24)23-19-4-2-3-16-12-22-9-7-18(16)19/h2-7,9,11-12,17,23H,8,10,13-14H2,1H3
InChIKeySJQOPHTTXKEYRR-UHFFFAOYSA-N
XLogP3.84
TPSA80.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

5-[[1-[(4-methoxy-3-nitrophenyl)methyl]pyrrolidin-3-yl]methyl]isoquinoline
CID 159974796
methyl 3-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]benzoate
CID 71465019
N-[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]isoquinolin-5-amine
CID 10245294
N-[1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]isoquinolin-5-amine
CID 58024867
3-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenol
CID 44598899
N-[1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]isoquinolin-5-amine
CID 11722582
1-[4-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenyl]propan-2-one
CID 59159098
N-[[3-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenyl]methyl]acetamide
CID 58022467
2-[5-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]-2-methylphenoxy]acetamide
CID 44594369
N-[5-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]-2-methylphenyl]ethanesulfonamide
CID 58024882
N-[(3R)-1-[(4-cyclopropylsulfanylphenyl)methyl]pyrrolidin-3-yl]isoquinolin-5-amine
CID 59799777
N-[1-[(4-cyclopropylsulfanylphenyl)methyl]pyrrolidin-3-yl]isoquinolin-5-amine
CID 57479975

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-methoxy-3-nitrophenyl)methyl]pyrrolidin-3-yl]isoquinolin-5-amine?
The IUPAC name of N-[1-[(4-methoxy-3-nitrophenyl)methyl]pyrrolidin-3-yl]isoquinolin-5-amine (CID 90152292) is N-[1-[(4-methoxy-3-nitrophenyl)methyl]pyrrolidin-3-yl]isoquinolin-5-amine.
What is the SMILES notation for N-[1-[(4-methoxy-3-nitrophenyl)methyl]pyrrolidin-3-yl]isoquinolin-5-amine?
The canonical SMILES for N-[1-[(4-methoxy-3-nitrophenyl)methyl]pyrrolidin-3-yl]isoquinolin-5-amine is COc1ccc(CN2CCC(Nc3cccc4cnccc34)C2)cc1[N+](=O)[O-].
What is the InChIKey of N-[1-[(4-methoxy-3-nitrophenyl)methyl]pyrrolidin-3-yl]isoquinolin-5-amine?
The InChIKey is SJQOPHTTXKEYRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-28-21-6-5-15(11-20(21)25(26)27)13-24-10-8-17(14-24)23-19-4-2-3-16-12-22-9-7-18(16)19/h2-7,9,11-12,17,23H,8,10,13-14H2,1H3.
What are the key properties of N-[1-[(4-methoxy-3-nitrophenyl)methyl]pyrrolidin-3-yl]isoquinolin-5-amine?
N-[1-[(4-methoxy-3-nitrophenyl)methyl]pyrrolidin-3-yl]isoquinolin-5-amine has a molecular weight of 378.43 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-methoxy-3-nitrophenyl)methyl]pyrrolidin-3-yl]isoquinolin-5-amine is sourced from PubChem (CID 90152292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).