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

C22H22N4O2 — CID 89496124

IUPAC6-amino-7-(oxolan-3-yloxy)-4-[[(1R)-1-phenylethyl]amino]quinoline-3-carbonitrile
SMILESC[C@@H](Nc1c(C#N)cnc2cc(OC3CCOC3)c(N)cc12)c1ccccc1
InChIInChI=1S/C22H22N4O2/c1-14(15-5-3-2-4-6-15)26-22-16(11-23)12-25-20-10-21(19(24)9-18(20)22)28-17-7-8-27-13-17/h2-6,9-10,12,14,17H,7-8,13,24H2,1H3,(H,25,26)/t14-,17?/m1/s1
InChIKeyWPWDZSJXIHUUOT-XPCCGILXSA-N
MW374.44 g/mol
LogP4.03
Rot. Bonds5

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

6-amino-7-(oxolan-3-yloxy)-4-[[(1R)-1-phenylethyl]amino]quinoline-3-carbonitrile (PubChem CID 89496124) has the molecular formula C22H22N4O2 and a molecular weight of 374.44 g/mol. Its IUPAC name is 6-amino-7-(oxolan-3-yloxy)-4-[[(1R)-1-phenylethyl]amino]quinoline-3-carbonitrile.

Molecular Properties

Compound Name6-amino-7-(oxolan-3-yloxy)-4-[[(1R)-1-phenylethyl]amino]quinoline-3-carbonitrile
PubChem CID89496124
Molecular FormulaC22H22N4O2
Molecular Weight374.44 g/mol
Exact Mass374.17
IUPAC Name6-amino-7-(oxolan-3-yloxy)-4-[[(1R)-1-phenylethyl]amino]quinoline-3-carbonitrile
SMILESC[C@@H](Nc1c(C#N)cnc2cc(OC3CCOC3)c(N)cc12)c1ccccc1
InChIInChI=1S/C22H22N4O2/c1-14(15-5-3-2-4-6-15)26-22-16(11-23)12-25-20-10-21(19(24)9-18(20)22)28-17-7-8-27-13-17/h2-6,9-10,12,14,17H,7-8,13,24H2,1H3,(H,25,26)/t14-,17?/m1/s1
InChIKeyWPWDZSJXIHUUOT-XPCCGILXSA-N
XLogP4.03
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

6-nitro-7-(oxolan-3-yloxy)-4-[[(1S)-1-phenylethyl]amino]quinoline-3-carbonitrile
CID 89496230
6-amino-7-(oxolan-3-yloxy)-4-(pyrimidin-2-ylamino)quinoline-3-carbonitrile
CID 89496247
6-amino-7-(oxolan-3-yloxy)-4-(pyrazin-2-ylamino)quinoline-3-carbonitrile
CID 89496271
6-amino-4-[3-chloro-4-[(2-fluorophenyl)methoxy]anilino]-7-(oxolan-3-yloxy)quinoline-3-carbonitrile
CID 89496232
6-amino-4-[4-[(4-chlorophenyl)methoxy]-3-fluoroanilino]-7-(oxolan-3-yloxy)quinoline-3-carbonitrile
CID 89496202
6-(5,6-diamino-3-pyridinyl)-4-(1-phenylethylamino)quinoline-3-carbonitrile
CID 177022545
4-[3-chloro-4-[(2-chlorophenyl)methoxy]anilino]-6-nitro-7-(oxolan-3-yloxy)quinoline-3-carbonitrile
CID 89496563
7-[(3S)-oxolan-3-yl]oxyquinazoline-4,6-diamine
CID 164962336
6-amino-7-(1-methylpiperidin-4-yl)oxy-4-(pyridin-3-ylamino)quinoline-3-carbonitrile
CID 89496243
7-(oxolan-3-yloxy)-4-N-(4-phenoxyphenyl)quinazoline-4,6-diamine
CID 123985155
ethane;2-[(3R)-oxolan-3-yl]oxybenzonitrile
CID 144718283
6-amino-4-[3-chloro-4-[(2-chlorophenyl)methoxy]anilino]-7-(1-methylpiperidin-4-yl)oxyquinoline-3-carbonitrile
CID 89496228

Frequently Asked Questions

What is the IUPAC name of 6-amino-7-(oxolan-3-yloxy)-4-[[(1R)-1-phenylethyl]amino]quinoline-3-carbonitrile?
The IUPAC name of 6-amino-7-(oxolan-3-yloxy)-4-[[(1R)-1-phenylethyl]amino]quinoline-3-carbonitrile (CID 89496124) is 6-amino-7-(oxolan-3-yloxy)-4-[[(1R)-1-phenylethyl]amino]quinoline-3-carbonitrile.
What is the SMILES notation for 6-amino-7-(oxolan-3-yloxy)-4-[[(1R)-1-phenylethyl]amino]quinoline-3-carbonitrile?
The canonical SMILES for 6-amino-7-(oxolan-3-yloxy)-4-[[(1R)-1-phenylethyl]amino]quinoline-3-carbonitrile is C[C@@H](Nc1c(C#N)cnc2cc(OC3CCOC3)c(N)cc12)c1ccccc1.
What is the InChIKey of 6-amino-7-(oxolan-3-yloxy)-4-[[(1R)-1-phenylethyl]amino]quinoline-3-carbonitrile?
The InChIKey is WPWDZSJXIHUUOT-XPCCGILXSA-N. The full InChI is InChI=1S/C22H22N4O2/c1-14(15-5-3-2-4-6-15)26-22-16(11-23)12-25-20-10-21(19(24)9-18(20)22)28-17-7-8-27-13-17/h2-6,9-10,12,14,17H,7-8,13,24H2,1H3,(H,25,26)/t14-,17?/m1/s1.
What are the key properties of 6-amino-7-(oxolan-3-yloxy)-4-[[(1R)-1-phenylethyl]amino]quinoline-3-carbonitrile?
6-amino-7-(oxolan-3-yloxy)-4-[[(1R)-1-phenylethyl]amino]quinoline-3-carbonitrile has a molecular weight of 374.44 g/mol, XLogP of 4.03, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-7-(oxolan-3-yloxy)-4-[[(1R)-1-phenylethyl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 89496124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).