6-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-5-nitroquinoline

C20H19N3O3 — CID 51117036

IUPAC6-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-5-nitroquinoline
SMILESCOc1ccc(C2CCCN2c2ccc3ncccc3c2[N+](=O)[O-])cc1
InChIInChI=1S/C20H19N3O3/c1-26-15-8-6-14(7-9-15)18-5-3-13-22(18)19-11-10-17-16(4-2-12-21-17)20(19)23(24)25/h2,4,6-12,18H,3,5,13H2,1H3
InChIKeyBPWORDAUAWGBIA-UHFFFAOYSA-N
MW349.39 g/mol
LogP4.49
Rot. Bonds4

About 6-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-5-nitroquinoline

6-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-5-nitroquinoline (PubChem CID 51117036) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is 6-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-5-nitroquinoline.

Molecular Properties

Compound Name6-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-5-nitroquinoline
PubChem CID51117036
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC Name6-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-5-nitroquinoline
SMILESCOc1ccc(C2CCCN2c2ccc3ncccc3c2[N+](=O)[O-])cc1
InChIInChI=1S/C20H19N3O3/c1-26-15-8-6-14(7-9-15)18-5-3-13-22(18)19-11-10-17-16(4-2-12-21-17)20(19)23(24)25/h2,4,6-12,18H,3,5,13H2,1H3
InChIKeyBPWORDAUAWGBIA-UHFFFAOYSA-N
XLogP4.49
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 54.49
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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Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-5-nitroquinoline?
The IUPAC name of 6-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-5-nitroquinoline (CID 51117036) is 6-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-5-nitroquinoline.
What is the SMILES notation for 6-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-5-nitroquinoline?
The canonical SMILES for 6-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-5-nitroquinoline is COc1ccc(C2CCCN2c2ccc3ncccc3c2[N+](=O)[O-])cc1.
What is the InChIKey of 6-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-5-nitroquinoline?
The InChIKey is BPWORDAUAWGBIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3/c1-26-15-8-6-14(7-9-15)18-5-3-13-22(18)19-11-10-17-16(4-2-12-21-17)20(19)23(24)25/h2,4,6-12,18H,3,5,13H2,1H3.
What are the key properties of 6-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-5-nitroquinoline?
6-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-5-nitroquinoline has a molecular weight of 349.39 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-5-nitroquinoline is sourced from PubChem (CID 51117036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).