6-nitro-7-(oxolan-3-yloxy)-4-[[(1S)-1-phenylethyl]amino]quinoline-3-carbonitrile

C22H20N4O4 — CID 89496230

IUPAC6-nitro-7-(oxolan-3-yloxy)-4-[[(1S)-1-phenylethyl]amino]quinoline-3-carbonitrile
SMILESC[C@H](Nc1c(C#N)cnc2cc(OC3CCOC3)c([N+](=O)[O-])cc12)c1ccccc1
InChIInChI=1S/C22H20N4O4/c1-14(15-5-3-2-4-6-15)25-22-16(11-23)12-24-19-10-21(30-17-7-8-29-13-17)20(26(27)28)9-18(19)22/h2-6,9-10,12,14,17H,7-8,13H2,1H3,(H,24,25)/t14-,17?/m0/s1
InChIKeyDIZJFYXQHQMMRG-MBIQTGHCSA-N
MW404.43 g/mol
LogP4.36
Rot. Bonds6

About 6-nitro-7-(oxolan-3-yloxy)-4-[[(1S)-1-phenylethyl]amino]quinoline-3-carbonitrile

6-nitro-7-(oxolan-3-yloxy)-4-[[(1S)-1-phenylethyl]amino]quinoline-3-carbonitrile (PubChem CID 89496230) has the molecular formula C22H20N4O4 and a molecular weight of 404.43 g/mol. Its IUPAC name is 6-nitro-7-(oxolan-3-yloxy)-4-[[(1S)-1-phenylethyl]amino]quinoline-3-carbonitrile.

Molecular Properties

Compound Name6-nitro-7-(oxolan-3-yloxy)-4-[[(1S)-1-phenylethyl]amino]quinoline-3-carbonitrile
PubChem CID89496230
Molecular FormulaC22H20N4O4
Molecular Weight404.43 g/mol
Exact Mass404.15
IUPAC Name6-nitro-7-(oxolan-3-yloxy)-4-[[(1S)-1-phenylethyl]amino]quinoline-3-carbonitrile
SMILESC[C@H](Nc1c(C#N)cnc2cc(OC3CCOC3)c([N+](=O)[O-])cc12)c1ccccc1
InChIInChI=1S/C22H20N4O4/c1-14(15-5-3-2-4-6-15)25-22-16(11-23)12-24-19-10-21(30-17-7-8-29-13-17)20(26(27)28)9-18(19)22/h2-6,9-10,12,14,17H,7-8,13H2,1H3,(H,24,25)/t14-,17?/m0/s1
InChIKeyDIZJFYXQHQMMRG-MBIQTGHCSA-N
XLogP4.36
TPSA110.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 54.36
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-amino-7-(oxolan-3-yloxy)-4-[[(1R)-1-phenylethyl]amino]quinoline-3-carbonitrile
CID 89496124
4-[3-chloro-4-[(2-chlorophenyl)methoxy]anilino]-6-nitro-7-(oxolan-3-yloxy)quinoline-3-carbonitrile
CID 89496563
5-[[3-cyano-6-nitro-7-(oxolan-3-yloxy)quinolin-4-yl]amino]-N-(4-methoxyphenyl)pyrimidine-2-carboxamide
CID 89496471
N-[5-[[3-cyano-2-methyl-6-nitro-7-(oxolan-3-yloxy)quinolin-4-yl]amino]pyrimidin-2-yl]benzamide
CID 130458518
4-[[1-[(3-chlorophenyl)methyl]indol-5-yl]amino]-6-nitro-7-(oxolan-3-yloxy)quinoline-3-carbonitrile
CID 89496358
4-(6-fluoro-2,3-dihydroindol-1-yl)-6-nitro-7-(oxolan-3-yloxy)quinoline-3-carbonitrile
CID 89496197
6-amino-7-(oxolan-3-yloxy)-4-(pyrimidin-2-ylamino)quinoline-3-carbonitrile
CID 89496247
7-(1-methylpiperidin-4-yl)oxy-6-nitro-4-(pyridin-3-ylamino)quinoline-3-carbonitrile
CID 89496157
4-(3-ethynylanilino)-7-(1-methylpiperidin-4-yl)oxy-6-nitroquinoline-3-carbonitrile
CID 89496418
N-methyl-4-nitro-3-(oxolan-3-yloxy)benzamide
CID 59360027
6-amino-7-(oxolan-3-yloxy)-4-(pyrazin-2-ylamino)quinoline-3-carbonitrile
CID 89496271
N-(3-chloro-2-fluorophenyl)-6-nitro-7-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine
CID 163197476

Frequently Asked Questions

What is the IUPAC name of 6-nitro-7-(oxolan-3-yloxy)-4-[[(1S)-1-phenylethyl]amino]quinoline-3-carbonitrile?
The IUPAC name of 6-nitro-7-(oxolan-3-yloxy)-4-[[(1S)-1-phenylethyl]amino]quinoline-3-carbonitrile (CID 89496230) is 6-nitro-7-(oxolan-3-yloxy)-4-[[(1S)-1-phenylethyl]amino]quinoline-3-carbonitrile.
What is the SMILES notation for 6-nitro-7-(oxolan-3-yloxy)-4-[[(1S)-1-phenylethyl]amino]quinoline-3-carbonitrile?
The canonical SMILES for 6-nitro-7-(oxolan-3-yloxy)-4-[[(1S)-1-phenylethyl]amino]quinoline-3-carbonitrile is C[C@H](Nc1c(C#N)cnc2cc(OC3CCOC3)c([N+](=O)[O-])cc12)c1ccccc1.
What is the InChIKey of 6-nitro-7-(oxolan-3-yloxy)-4-[[(1S)-1-phenylethyl]amino]quinoline-3-carbonitrile?
The InChIKey is DIZJFYXQHQMMRG-MBIQTGHCSA-N. The full InChI is InChI=1S/C22H20N4O4/c1-14(15-5-3-2-4-6-15)25-22-16(11-23)12-24-19-10-21(30-17-7-8-29-13-17)20(26(27)28)9-18(19)22/h2-6,9-10,12,14,17H,7-8,13H2,1H3,(H,24,25)/t14-,17?/m0/s1.
What are the key properties of 6-nitro-7-(oxolan-3-yloxy)-4-[[(1S)-1-phenylethyl]amino]quinoline-3-carbonitrile?
6-nitro-7-(oxolan-3-yloxy)-4-[[(1S)-1-phenylethyl]amino]quinoline-3-carbonitrile has a molecular weight of 404.43 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-7-(oxolan-3-yloxy)-4-[[(1S)-1-phenylethyl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 89496230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).