4-[(R)-amino-[4-(6-chloro-2-pyridinyl)-1-methyl-2-oxoquinolin-6-yl]-hydroxymethyl]benzonitrile

C23H17ClN4O2 — CID 143910602

IUPAC4-[(R)-amino-[4-(6-chloro-2-pyridinyl)-1-methyl-2-oxoquinolin-6-yl]-hydroxymethyl]benzonitrile
SMILESCn1c(=O)cc(-c2cccc(Cl)n2)c2cc([C@](N)(O)c3ccc(C#N)cc3)ccc21
InChIInChI=1S/C23H17ClN4O2/c1-28-20-10-9-16(23(26,30)15-7-5-14(13-25)6-8-15)11-18(20)17(12-22(28)29)19-3-2-4-21(24)27-19/h2-12,30H,26H2,1H3/t23-/m1/s1
InChIKeyQBUKOXZXTWALAG-HSZRJFAPSA-N
MW416.87 g/mol
LogP3.28
Rot. Bonds3

About 4-[(R)-amino-[4-(6-chloro-2-pyridinyl)-1-methyl-2-oxoquinolin-6-yl]-hydroxymethyl]benzonitrile

4-[(R)-amino-[4-(6-chloro-2-pyridinyl)-1-methyl-2-oxoquinolin-6-yl]-hydroxymethyl]benzonitrile (PubChem CID 143910602) has the molecular formula C23H17ClN4O2 and a molecular weight of 416.87 g/mol. Its IUPAC name is 4-[(R)-amino-[4-(6-chloro-2-pyridinyl)-1-methyl-2-oxoquinolin-6-yl]-hydroxymethyl]benzonitrile.

Molecular Properties

Compound Name4-[(R)-amino-[4-(6-chloro-2-pyridinyl)-1-methyl-2-oxoquinolin-6-yl]-hydroxymethyl]benzonitrile
PubChem CID143910602
Molecular FormulaC23H17ClN4O2
Molecular Weight416.87 g/mol
Exact Mass416.10
IUPAC Name4-[(R)-amino-[4-(6-chloro-2-pyridinyl)-1-methyl-2-oxoquinolin-6-yl]-hydroxymethyl]benzonitrile
SMILESCn1c(=O)cc(-c2cccc(Cl)n2)c2cc([C@](N)(O)c3ccc(C#N)cc3)ccc21
InChIInChI=1S/C23H17ClN4O2/c1-28-20-10-9-16(23(26,30)15-7-5-14(13-25)6-8-15)11-18(20)17(12-22(28)29)19-3-2-4-21(24)27-19/h2-12,30H,26H2,1H3/t23-/m1/s1
InChIKeyQBUKOXZXTWALAG-HSZRJFAPSA-N
XLogP3.28
TPSA104.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.87
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-[amino-[4-(6-chloro-2-pyridinyl)-1-methyl-2-oxoquinolin-6-yl]methyl]benzonitrile;1-methylimidazole
CID 143910621
6-[(4-chlorophenyl)-hydroxymethyl]-4-(6-chloro-2-pyridinyl)-1-methyl-1,5-naphthyridin-2-one
CID 143997385
6-[6-[(S)-(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-1-methyl-2-oxo-1,7-naphthyridin-4-yl]pyridine-2-carbonitrile
CID 59334725
6-[6-[(R)-(4-chlorophenyl)-fluoro-(3-methylimidazol-4-yl)methyl]-1-methyl-2-oxo-1,8-naphthyridin-4-yl]pyridine-2-carbonitrile
CID 59334748
6-[(R)-amino-(4-chlorophenyl)-(3-methylimidazol-4-yl)methyl]-1-methyl-4-naphthalen-1-ylquinolin-2-one
CID 44590271
4-cyano-N-(1,4-dimethyl-2-oxoquinolin-6-yl)benzenesulfonamide
CID 118933137
6-[(R)-(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-(3-ethynylphenyl)-1-methylquinolin-2-one;methane
CID 143910641
6-[(R)-amino-(4-chlorophenyl)-(3-methylimidazol-4-yl)methyl]-4-(3-chlorophenyl)-1-methylquinolin-2-one;hydrochloride
CID 168994781
6-[(R)-amino-(4-chlorophenyl)-(1H-imidazol-5-yl)methyl]-4-(3-chlorophenyl)-1-methylquinolin-2-one
CID 59157844
6-[(4-chlorophenyl)-hydroxy-(4-methyl-1,2,4-triazol-3-yl)methyl]-1-methyl-4-phenylquinolin-2-one
CID 142129216
6-[(S)-amino-(4-chlorophenyl)-(3-methyl-4,5-dihydroimidazol-4-yl)methyl]-4-(3-chlorophenyl)-1-methylquinolin-2-one
CID 164672387
6-[amino-(3-chlorophenyl)-(3-methylimidazol-4-yl)methyl]-4-(3-chlorophenyl)-1-methylquinolin-2-one;dimethylphosphorylmethane
CID 91416842

Frequently Asked Questions

What is the IUPAC name of 4-[(R)-amino-[4-(6-chloro-2-pyridinyl)-1-methyl-2-oxoquinolin-6-yl]-hydroxymethyl]benzonitrile?
The IUPAC name of 4-[(R)-amino-[4-(6-chloro-2-pyridinyl)-1-methyl-2-oxoquinolin-6-yl]-hydroxymethyl]benzonitrile (CID 143910602) is 4-[(R)-amino-[4-(6-chloro-2-pyridinyl)-1-methyl-2-oxoquinolin-6-yl]-hydroxymethyl]benzonitrile.
What is the SMILES notation for 4-[(R)-amino-[4-(6-chloro-2-pyridinyl)-1-methyl-2-oxoquinolin-6-yl]-hydroxymethyl]benzonitrile?
The canonical SMILES for 4-[(R)-amino-[4-(6-chloro-2-pyridinyl)-1-methyl-2-oxoquinolin-6-yl]-hydroxymethyl]benzonitrile is Cn1c(=O)cc(-c2cccc(Cl)n2)c2cc([C@](N)(O)c3ccc(C#N)cc3)ccc21.
What is the InChIKey of 4-[(R)-amino-[4-(6-chloro-2-pyridinyl)-1-methyl-2-oxoquinolin-6-yl]-hydroxymethyl]benzonitrile?
The InChIKey is QBUKOXZXTWALAG-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H17ClN4O2/c1-28-20-10-9-16(23(26,30)15-7-5-14(13-25)6-8-15)11-18(20)17(12-22(28)29)19-3-2-4-21(24)27-19/h2-12,30H,26H2,1H3/t23-/m1/s1.
What are the key properties of 4-[(R)-amino-[4-(6-chloro-2-pyridinyl)-1-methyl-2-oxoquinolin-6-yl]-hydroxymethyl]benzonitrile?
4-[(R)-amino-[4-(6-chloro-2-pyridinyl)-1-methyl-2-oxoquinolin-6-yl]-hydroxymethyl]benzonitrile has a molecular weight of 416.87 g/mol, XLogP of 3.28, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(R)-amino-[4-(6-chloro-2-pyridinyl)-1-methyl-2-oxoquinolin-6-yl]-hydroxymethyl]benzonitrile is sourced from PubChem (CID 143910602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).