2-[5-[1-[6-[(3R)-3-hydroxybutanimidoyl]-2-methyl-3-pyridinyl]-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]-3-pyridinyl]-2-methylpropanenitrile

C30H29N7O2 — CID 174679210

IUPAC2-[5-[1-[6-[(3R)-3-hydroxybutanimidoyl]-2-methyl-3-pyridinyl]-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]-3-pyridinyl]-2-methylpropanenitrile
SMILES[H]/N=C(/C[C@@H](C)O)c1ccc(-n2c(=O)n(C)c3cnc4ccc(-c5cncc(C(C)(C)C#N)c5)cc4c32)c(C)n1
InChIInChI=1S/C30H29N7O2/c1-17(38)10-23(32)25-8-9-26(18(2)35-25)37-28-22-12-19(20-11-21(14-33-13-20)30(3,4)16-31)6-7-24(22)34-15-27(28)36(5)29(37)39/h6-9,11-15,17,32,38H,10H2,1-5H3/b32-23-/t17-/m1/s1
InChIKeyIYZGFIBUVQYBJB-TWBYXCLDSA-N
MW519.61 g/mol
LogP4.58
Rot. Bonds6

About 2-[5-[1-[6-[(3R)-3-hydroxybutanimidoyl]-2-methyl-3-pyridinyl]-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]-3-pyridinyl]-2-methylpropanenitrile

2-[5-[1-[6-[(3R)-3-hydroxybutanimidoyl]-2-methyl-3-pyridinyl]-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]-3-pyridinyl]-2-methylpropanenitrile (PubChem CID 174679210) has the molecular formula C30H29N7O2 and a molecular weight of 519.61 g/mol. Its IUPAC name is 2-[5-[1-[6-[(3R)-3-hydroxybutanimidoyl]-2-methyl-3-pyridinyl]-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]-3-pyridinyl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[5-[1-[6-[(3R)-3-hydroxybutanimidoyl]-2-methyl-3-pyridinyl]-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]-3-pyridinyl]-2-methylpropanenitrile
PubChem CID174679210
Molecular FormulaC30H29N7O2
Molecular Weight519.61 g/mol
Exact Mass519.24
IUPAC Name2-[5-[1-[6-[(3R)-3-hydroxybutanimidoyl]-2-methyl-3-pyridinyl]-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]-3-pyridinyl]-2-methylpropanenitrile
SMILES[H]/N=C(/C[C@@H](C)O)c1ccc(-n2c(=O)n(C)c3cnc4ccc(-c5cncc(C(C)(C)C#N)c5)cc4c32)c(C)n1
InChIInChI=1S/C30H29N7O2/c1-17(38)10-23(32)25-8-9-26(18(2)35-25)37-28-22-12-19(20-11-21(14-33-13-20)30(3,4)16-31)6-7-24(22)34-15-27(28)36(5)29(37)39/h6-9,11-15,17,32,38H,10H2,1-5H3/b32-23-/t17-/m1/s1
InChIKeyIYZGFIBUVQYBJB-TWBYXCLDSA-N
XLogP4.58
TPSA133.47 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.61
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[1-[6-[(3R)-3-hydroxybutanimidoyl]-2-methyl-3-pyridinyl]-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]-3-pyridinyl]-2-methylpropanenitrile?
The IUPAC name of 2-[5-[1-[6-[(3R)-3-hydroxybutanimidoyl]-2-methyl-3-pyridinyl]-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]-3-pyridinyl]-2-methylpropanenitrile (CID 174679210) is 2-[5-[1-[6-[(3R)-3-hydroxybutanimidoyl]-2-methyl-3-pyridinyl]-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]-3-pyridinyl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[5-[1-[6-[(3R)-3-hydroxybutanimidoyl]-2-methyl-3-pyridinyl]-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]-3-pyridinyl]-2-methylpropanenitrile?
The canonical SMILES for 2-[5-[1-[6-[(3R)-3-hydroxybutanimidoyl]-2-methyl-3-pyridinyl]-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]-3-pyridinyl]-2-methylpropanenitrile is [H]/N=C(/C[C@@H](C)O)c1ccc(-n2c(=O)n(C)c3cnc4ccc(-c5cncc(C(C)(C)C#N)c5)cc4c32)c(C)n1.
What is the InChIKey of 2-[5-[1-[6-[(3R)-3-hydroxybutanimidoyl]-2-methyl-3-pyridinyl]-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]-3-pyridinyl]-2-methylpropanenitrile?
The InChIKey is IYZGFIBUVQYBJB-TWBYXCLDSA-N. The full InChI is InChI=1S/C30H29N7O2/c1-17(38)10-23(32)25-8-9-26(18(2)35-25)37-28-22-12-19(20-11-21(14-33-13-20)30(3,4)16-31)6-7-24(22)34-15-27(28)36(5)29(37)39/h6-9,11-15,17,32,38H,10H2,1-5H3/b32-23-/t17-/m1/s1.
What are the key properties of 2-[5-[1-[6-[(3R)-3-hydroxybutanimidoyl]-2-methyl-3-pyridinyl]-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]-3-pyridinyl]-2-methylpropanenitrile?
2-[5-[1-[6-[(3R)-3-hydroxybutanimidoyl]-2-methyl-3-pyridinyl]-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]-3-pyridinyl]-2-methylpropanenitrile has a molecular weight of 519.61 g/mol, XLogP of 4.58, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[1-[6-[(3R)-3-hydroxybutanimidoyl]-2-methyl-3-pyridinyl]-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]-3-pyridinyl]-2-methylpropanenitrile is sourced from PubChem (CID 174679210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).