2-[(6-cyclopentyloxy-3-pyridinyl)methylamino]-6-nitroquinoline-4-carbonitrile

C21H19N5O3 — CID 133318363

IUPAC2-[(6-cyclopentyloxy-3-pyridinyl)methylamino]-6-nitroquinoline-4-carbonitrile
SMILESN#Cc1cc(NCc2ccc(OC3CCCC3)nc2)nc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C21H19N5O3/c22-11-15-9-20(25-19-7-6-16(26(27)28)10-18(15)19)23-12-14-5-8-21(24-13-14)29-17-3-1-2-4-17/h5-10,13,17H,1-4,12H2,(H,23,25)
InChIKeyRNRHVNLPABRZRY-UHFFFAOYSA-N
MW389.42 g/mol
LogP4.34
Rot. Bonds6

About 2-[(6-cyclopentyloxy-3-pyridinyl)methylamino]-6-nitroquinoline-4-carbonitrile

2-[(6-cyclopentyloxy-3-pyridinyl)methylamino]-6-nitroquinoline-4-carbonitrile (PubChem CID 133318363) has the molecular formula C21H19N5O3 and a molecular weight of 389.42 g/mol. Its IUPAC name is 2-[(6-cyclopentyloxy-3-pyridinyl)methylamino]-6-nitroquinoline-4-carbonitrile.

Molecular Properties

Compound Name2-[(6-cyclopentyloxy-3-pyridinyl)methylamino]-6-nitroquinoline-4-carbonitrile
PubChem CID133318363
Molecular FormulaC21H19N5O3
Molecular Weight389.42 g/mol
Exact Mass389.15
IUPAC Name2-[(6-cyclopentyloxy-3-pyridinyl)methylamino]-6-nitroquinoline-4-carbonitrile
SMILESN#Cc1cc(NCc2ccc(OC3CCCC3)nc2)nc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C21H19N5O3/c22-11-15-9-20(25-19-7-6-16(26(27)28)10-18(15)19)23-12-14-5-8-21(24-13-14)29-17-3-1-2-4-17/h5-10,13,17H,1-4,12H2,(H,23,25)
InChIKeyRNRHVNLPABRZRY-UHFFFAOYSA-N
XLogP4.34
TPSA113.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

4-[[(4-cyano-6-nitroquinolin-2-yl)amino]methyl]-N-cyclopropylbenzenesulfonamide
CID 133317649
2-[[2-(4-methoxyphenoxy)-4-pyridinyl]methylamino]-6-nitroquinoline-4-carbonitrile
CID 133318535
2-[(1-methoxycyclobutyl)methylamino]-6-nitroquinoline-4-carbonitrile
CID 133459984
2-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-6-nitroquinoline-4-carbonitrile
CID 133406244
2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methylamino]-6-nitroquinoline-4-carbonitrile
CID 133320536
2-(4-methoxybutylamino)-6-nitroquinoline-4-carbonitrile
CID 133317091
6-nitro-2-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]quinoline-4-carbonitrile
CID 133328242
6-nitro-2-(2-thiophen-3-ylethylamino)quinoline-4-carbonitrile
CID 133310476
2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylamino]-6-nitroquinoline-4-carbonitrile
CID 133459187
2-[(4-cyclopropylmorpholin-2-yl)methylamino]-6-nitroquinoline-4-carbonitrile
CID 133320213
3-[(4-cyano-6-nitroquinolin-2-yl)amino]-2,2-dimethylpropanamide
CID 133318104
2-(3-methylsulfinylpropylamino)-6-nitroquinoline-4-carbonitrile
CID 133321647

Frequently Asked Questions

What is the IUPAC name of 2-[(6-cyclopentyloxy-3-pyridinyl)methylamino]-6-nitroquinoline-4-carbonitrile?
The IUPAC name of 2-[(6-cyclopentyloxy-3-pyridinyl)methylamino]-6-nitroquinoline-4-carbonitrile (CID 133318363) is 2-[(6-cyclopentyloxy-3-pyridinyl)methylamino]-6-nitroquinoline-4-carbonitrile.
What is the SMILES notation for 2-[(6-cyclopentyloxy-3-pyridinyl)methylamino]-6-nitroquinoline-4-carbonitrile?
The canonical SMILES for 2-[(6-cyclopentyloxy-3-pyridinyl)methylamino]-6-nitroquinoline-4-carbonitrile is N#Cc1cc(NCc2ccc(OC3CCCC3)nc2)nc2ccc([N+](=O)[O-])cc12.
What is the InChIKey of 2-[(6-cyclopentyloxy-3-pyridinyl)methylamino]-6-nitroquinoline-4-carbonitrile?
The InChIKey is RNRHVNLPABRZRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3/c22-11-15-9-20(25-19-7-6-16(26(27)28)10-18(15)19)23-12-14-5-8-21(24-13-14)29-17-3-1-2-4-17/h5-10,13,17H,1-4,12H2,(H,23,25).
What are the key properties of 2-[(6-cyclopentyloxy-3-pyridinyl)methylamino]-6-nitroquinoline-4-carbonitrile?
2-[(6-cyclopentyloxy-3-pyridinyl)methylamino]-6-nitroquinoline-4-carbonitrile has a molecular weight of 389.42 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-cyclopentyloxy-3-pyridinyl)methylamino]-6-nitroquinoline-4-carbonitrile is sourced from PubChem (CID 133318363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).