5-[[4-[(2S)-2-(hydroxymethyl)butanimidoyl]-2-methylquinolin-7-yl]oxymethyl]pyridine-2-carbonitrile

C22H22N4O2 — CID 174457057

IUPAC5-[[4-[(2S)-2-(hydroxymethyl)butanimidoyl]-2-methylquinolin-7-yl]oxymethyl]pyridine-2-carbonitrile
SMILES[H]/N=C(/c1cc(C)nc2cc(OCc3ccc(C#N)nc3)ccc12)[C@H](CC)CO
InChIInChI=1S/C22H22N4O2/c1-3-16(12-27)22(24)20-8-14(2)26-21-9-18(6-7-19(20)21)28-13-15-4-5-17(10-23)25-11-15/h4-9,11,16,24,27H,3,12-13H2,1-2H3/b24-22+/t16-/m1/s1
InChIKeyGLOFJPVMFJBSCO-BXACRRSSSA-N
MW374.44 g/mol
LogP3.78
Rot. Bonds7

About 5-[[4-[(2S)-2-(hydroxymethyl)butanimidoyl]-2-methylquinolin-7-yl]oxymethyl]pyridine-2-carbonitrile

5-[[4-[(2S)-2-(hydroxymethyl)butanimidoyl]-2-methylquinolin-7-yl]oxymethyl]pyridine-2-carbonitrile (PubChem CID 174457057) has the molecular formula C22H22N4O2 and a molecular weight of 374.44 g/mol. Its IUPAC name is 5-[[4-[(2S)-2-(hydroxymethyl)butanimidoyl]-2-methylquinolin-7-yl]oxymethyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[[4-[(2S)-2-(hydroxymethyl)butanimidoyl]-2-methylquinolin-7-yl]oxymethyl]pyridine-2-carbonitrile
PubChem CID174457057
Molecular FormulaC22H22N4O2
Molecular Weight374.44 g/mol
Exact Mass374.17
IUPAC Name5-[[4-[(2S)-2-(hydroxymethyl)butanimidoyl]-2-methylquinolin-7-yl]oxymethyl]pyridine-2-carbonitrile
SMILES[H]/N=C(/c1cc(C)nc2cc(OCc3ccc(C#N)nc3)ccc12)[C@H](CC)CO
InChIInChI=1S/C22H22N4O2/c1-3-16(12-27)22(24)20-8-14(2)26-21-9-18(6-7-19(20)21)28-13-15-4-5-17(10-23)25-11-15/h4-9,11,16,24,27H,3,12-13H2,1-2H3/b24-22+/t16-/m1/s1
InChIKeyGLOFJPVMFJBSCO-BXACRRSSSA-N
XLogP3.78
TPSA102.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

CID 135567383
CID 135567383
CID 3035604
CID 3035604
CID 3139
CID 3139
CID 5328853
CID 5328853
CID 5330090
CID 5330090
CID 5330091
CID 5330091
CID 10061448
CID 10061448
CID 10445611
CID 10445611
CID 11776270
CID 11776270
CID 10288132
CID 10288132
CID 1488983
CID 1488983
CID 5328863
CID 5328863

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(2S)-2-(hydroxymethyl)butanimidoyl]-2-methylquinolin-7-yl]oxymethyl]pyridine-2-carbonitrile?
The IUPAC name of 5-[[4-[(2S)-2-(hydroxymethyl)butanimidoyl]-2-methylquinolin-7-yl]oxymethyl]pyridine-2-carbonitrile (CID 174457057) is 5-[[4-[(2S)-2-(hydroxymethyl)butanimidoyl]-2-methylquinolin-7-yl]oxymethyl]pyridine-2-carbonitrile.
What is the SMILES notation for 5-[[4-[(2S)-2-(hydroxymethyl)butanimidoyl]-2-methylquinolin-7-yl]oxymethyl]pyridine-2-carbonitrile?
The canonical SMILES for 5-[[4-[(2S)-2-(hydroxymethyl)butanimidoyl]-2-methylquinolin-7-yl]oxymethyl]pyridine-2-carbonitrile is [H]/N=C(/c1cc(C)nc2cc(OCc3ccc(C#N)nc3)ccc12)[C@H](CC)CO.
What is the InChIKey of 5-[[4-[(2S)-2-(hydroxymethyl)butanimidoyl]-2-methylquinolin-7-yl]oxymethyl]pyridine-2-carbonitrile?
The InChIKey is GLOFJPVMFJBSCO-BXACRRSSSA-N. The full InChI is InChI=1S/C22H22N4O2/c1-3-16(12-27)22(24)20-8-14(2)26-21-9-18(6-7-19(20)21)28-13-15-4-5-17(10-23)25-11-15/h4-9,11,16,24,27H,3,12-13H2,1-2H3/b24-22+/t16-/m1/s1.
What are the key properties of 5-[[4-[(2S)-2-(hydroxymethyl)butanimidoyl]-2-methylquinolin-7-yl]oxymethyl]pyridine-2-carbonitrile?
5-[[4-[(2S)-2-(hydroxymethyl)butanimidoyl]-2-methylquinolin-7-yl]oxymethyl]pyridine-2-carbonitrile has a molecular weight of 374.44 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(2S)-2-(hydroxymethyl)butanimidoyl]-2-methylquinolin-7-yl]oxymethyl]pyridine-2-carbonitrile is sourced from PubChem (CID 174457057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).