4-[3-[6-[3,5-dimethyl-4-(2-oxobutanoyl)piperazin-1-yl]-3-pyridinyl]-4-methoxyquinolin-8-yl]benzonitrile

C32H31N5O3 — CID 144929684

IUPAC4-[3-[6-[3,5-dimethyl-4-(2-oxobutanoyl)piperazin-1-yl]-3-pyridinyl]-4-methoxyquinolin-8-yl]benzonitrile
SMILESCCC(=O)C(=O)N1C(C)CN(c2ccc(-c3cnc4c(-c5ccc(C#N)cc5)cccc4c3OC)cn2)CC1C
InChIInChI=1S/C32H31N5O3/c1-5-28(38)32(39)37-20(2)18-36(19-21(37)3)29-14-13-24(16-34-29)27-17-35-30-25(7-6-8-26(30)31(27)40-4)23-11-9-22(15-33)10-12-23/h6-14,16-17,20-21H,5,18-19H2,1-4H3
InChIKeyYDTZSVOHTLRXMB-UHFFFAOYSA-N
MW533.63 g/mol
LogP5.25
Rot. Bonds6

About 4-[3-[6-[3,5-dimethyl-4-(2-oxobutanoyl)piperazin-1-yl]-3-pyridinyl]-4-methoxyquinolin-8-yl]benzonitrile

4-[3-[6-[3,5-dimethyl-4-(2-oxobutanoyl)piperazin-1-yl]-3-pyridinyl]-4-methoxyquinolin-8-yl]benzonitrile (PubChem CID 144929684) has the molecular formula C32H31N5O3 and a molecular weight of 533.63 g/mol. Its IUPAC name is 4-[3-[6-[3,5-dimethyl-4-(2-oxobutanoyl)piperazin-1-yl]-3-pyridinyl]-4-methoxyquinolin-8-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-[6-[3,5-dimethyl-4-(2-oxobutanoyl)piperazin-1-yl]-3-pyridinyl]-4-methoxyquinolin-8-yl]benzonitrile
PubChem CID144929684
Molecular FormulaC32H31N5O3
Molecular Weight533.63 g/mol
Exact Mass533.24
IUPAC Name4-[3-[6-[3,5-dimethyl-4-(2-oxobutanoyl)piperazin-1-yl]-3-pyridinyl]-4-methoxyquinolin-8-yl]benzonitrile
SMILESCCC(=O)C(=O)N1C(C)CN(c2ccc(-c3cnc4c(-c5ccc(C#N)cc5)cccc4c3OC)cn2)CC1C
InChIInChI=1S/C32H31N5O3/c1-5-28(38)32(39)37-20(2)18-36(19-21(37)3)29-14-13-24(16-34-29)27-17-35-30-25(7-6-8-26(30)31(27)40-4)23-11-9-22(15-33)10-12-23/h6-14,16-17,20-21H,5,18-19H2,1-4H3
InChIKeyYDTZSVOHTLRXMB-UHFFFAOYSA-N
XLogP5.25
TPSA99.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.63
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[6-[3,5-dimethyl-4-(2-oxobutanoyl)piperazin-1-yl]-3-pyridinyl]-4-methoxyquinolin-8-yl]benzonitrile?
The IUPAC name of 4-[3-[6-[3,5-dimethyl-4-(2-oxobutanoyl)piperazin-1-yl]-3-pyridinyl]-4-methoxyquinolin-8-yl]benzonitrile (CID 144929684) is 4-[3-[6-[3,5-dimethyl-4-(2-oxobutanoyl)piperazin-1-yl]-3-pyridinyl]-4-methoxyquinolin-8-yl]benzonitrile.
What is the SMILES notation for 4-[3-[6-[3,5-dimethyl-4-(2-oxobutanoyl)piperazin-1-yl]-3-pyridinyl]-4-methoxyquinolin-8-yl]benzonitrile?
The canonical SMILES for 4-[3-[6-[3,5-dimethyl-4-(2-oxobutanoyl)piperazin-1-yl]-3-pyridinyl]-4-methoxyquinolin-8-yl]benzonitrile is CCC(=O)C(=O)N1C(C)CN(c2ccc(-c3cnc4c(-c5ccc(C#N)cc5)cccc4c3OC)cn2)CC1C.
What is the InChIKey of 4-[3-[6-[3,5-dimethyl-4-(2-oxobutanoyl)piperazin-1-yl]-3-pyridinyl]-4-methoxyquinolin-8-yl]benzonitrile?
The InChIKey is YDTZSVOHTLRXMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N5O3/c1-5-28(38)32(39)37-20(2)18-36(19-21(37)3)29-14-13-24(16-34-29)27-17-35-30-25(7-6-8-26(30)31(27)40-4)23-11-9-22(15-33)10-12-23/h6-14,16-17,20-21H,5,18-19H2,1-4H3.
What are the key properties of 4-[3-[6-[3,5-dimethyl-4-(2-oxobutanoyl)piperazin-1-yl]-3-pyridinyl]-4-methoxyquinolin-8-yl]benzonitrile?
4-[3-[6-[3,5-dimethyl-4-(2-oxobutanoyl)piperazin-1-yl]-3-pyridinyl]-4-methoxyquinolin-8-yl]benzonitrile has a molecular weight of 533.63 g/mol, XLogP of 5.25, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[6-[3,5-dimethyl-4-(2-oxobutanoyl)piperazin-1-yl]-3-pyridinyl]-4-methoxyquinolin-8-yl]benzonitrile is sourced from PubChem (CID 144929684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).