6-nitro-2-[[1-(pyridine-2-carbonyl)pyrrolidin-3-yl]amino]quinoline-4-carbonitrile

C20H16N6O3 — CID 133404584

IUPAC6-nitro-2-[[1-(pyridine-2-carbonyl)pyrrolidin-3-yl]amino]quinoline-4-carbonitrile
SMILESN#Cc1cc(NC2CCN(C(=O)c3ccccn3)C2)nc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C20H16N6O3/c21-11-13-9-19(24-17-5-4-15(26(28)29)10-16(13)17)23-14-6-8-25(12-14)20(27)18-3-1-2-7-22-18/h1-5,7,9-10,14H,6,8,12H2,(H,23,24)
InChIKeyMBLDVUWWCZNEOK-UHFFFAOYSA-N
MW388.39 g/mol
LogP2.74
Rot. Bonds4

About 6-nitro-2-[[1-(pyridine-2-carbonyl)pyrrolidin-3-yl]amino]quinoline-4-carbonitrile

6-nitro-2-[[1-(pyridine-2-carbonyl)pyrrolidin-3-yl]amino]quinoline-4-carbonitrile (PubChem CID 133404584) has the molecular formula C20H16N6O3 and a molecular weight of 388.39 g/mol. Its IUPAC name is 6-nitro-2-[[1-(pyridine-2-carbonyl)pyrrolidin-3-yl]amino]quinoline-4-carbonitrile.

Molecular Properties

Compound Name6-nitro-2-[[1-(pyridine-2-carbonyl)pyrrolidin-3-yl]amino]quinoline-4-carbonitrile
PubChem CID133404584
Molecular FormulaC20H16N6O3
Molecular Weight388.39 g/mol
Exact Mass388.13
IUPAC Name6-nitro-2-[[1-(pyridine-2-carbonyl)pyrrolidin-3-yl]amino]quinoline-4-carbonitrile
SMILESN#Cc1cc(NC2CCN(C(=O)c3ccccn3)C2)nc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C20H16N6O3/c21-11-13-9-19(24-17-5-4-15(26(28)29)10-16(13)17)23-14-6-8-25(12-14)20(27)18-3-1-2-7-22-18/h1-5,7,9-10,14H,6,8,12H2,(H,23,24)
InChIKeyMBLDVUWWCZNEOK-UHFFFAOYSA-N
XLogP2.74
TPSA125.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.39
LogP ≤ 52.74
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

6-nitro-2-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]quinoline-4-carbonitrile
CID 133328242
pyridin-2-yl-[3-(quinolin-2-ylamino)pyrrolidin-1-yl]methanone
CID 133404500
5-fluoro-2-[[1-(pyridine-2-carbonyl)pyrrolidin-3-yl]amino]benzonitrile
CID 133404555
3-chloro-2-[[1-(pyridine-2-carbonyl)pyrrolidin-3-yl]amino]benzonitrile
CID 75433556
2-[[1-(1-methylpyrazol-4-yl)piperidin-3-yl]amino]-6-nitroquinoline-4-carbonitrile
CID 133330073
[3-(4-iodo-2-nitroanilino)pyrrolidin-1-yl]-pyridin-2-ylmethanone
CID 133404565
[3-[(4-methyl-3-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]-pyridin-2-ylmethanone
CID 133367516
[(3S)-3-[(2-phenylquinazolin-4-yl)amino]pyrrolidin-1-yl]-pyridin-2-ylmethanone
CID 97016537
2-[(4-cyclopropylmorpholin-2-yl)methylamino]-6-nitroquinoline-4-carbonitrile
CID 133320213
2-[(2-cyclopropyloxan-4-yl)amino]-6-nitroquinoline-4-carbonitrile
CID 133473613
cyclopentyl-[3-[(6-nitroquinolin-2-yl)amino]pyrrolidin-1-yl]methanone
CID 133366889
[3-[(3-chloro-2-pyridinyl)amino]pyrrolidin-1-yl]-pyridin-2-ylmethanone
CID 133404509

Frequently Asked Questions

What is the IUPAC name of 6-nitro-2-[[1-(pyridine-2-carbonyl)pyrrolidin-3-yl]amino]quinoline-4-carbonitrile?
The IUPAC name of 6-nitro-2-[[1-(pyridine-2-carbonyl)pyrrolidin-3-yl]amino]quinoline-4-carbonitrile (CID 133404584) is 6-nitro-2-[[1-(pyridine-2-carbonyl)pyrrolidin-3-yl]amino]quinoline-4-carbonitrile.
What is the SMILES notation for 6-nitro-2-[[1-(pyridine-2-carbonyl)pyrrolidin-3-yl]amino]quinoline-4-carbonitrile?
The canonical SMILES for 6-nitro-2-[[1-(pyridine-2-carbonyl)pyrrolidin-3-yl]amino]quinoline-4-carbonitrile is N#Cc1cc(NC2CCN(C(=O)c3ccccn3)C2)nc2ccc([N+](=O)[O-])cc12.
What is the InChIKey of 6-nitro-2-[[1-(pyridine-2-carbonyl)pyrrolidin-3-yl]amino]quinoline-4-carbonitrile?
The InChIKey is MBLDVUWWCZNEOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6O3/c21-11-13-9-19(24-17-5-4-15(26(28)29)10-16(13)17)23-14-6-8-25(12-14)20(27)18-3-1-2-7-22-18/h1-5,7,9-10,14H,6,8,12H2,(H,23,24).
What are the key properties of 6-nitro-2-[[1-(pyridine-2-carbonyl)pyrrolidin-3-yl]amino]quinoline-4-carbonitrile?
6-nitro-2-[[1-(pyridine-2-carbonyl)pyrrolidin-3-yl]amino]quinoline-4-carbonitrile has a molecular weight of 388.39 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-2-[[1-(pyridine-2-carbonyl)pyrrolidin-3-yl]amino]quinoline-4-carbonitrile is sourced from PubChem (CID 133404584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).