4-[3-[6-[(3R,5S)-4-(2-aminopropanoyl)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-4-methoxyquinolin-8-yl]benzonitrile

C31H32N6O2 — CID 126518129

IUPAC4-[3-[6-[(3R,5S)-4-(2-aminopropanoyl)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-4-methoxyquinolin-8-yl]benzonitrile
SMILESCOc1c(-c2ccc(N3C[C@@H](C)N(C(=O)C(C)N)[C@@H](C)C3)nc2)cnc2c(-c3ccc(C#N)cc3)cccc12
InChIInChI=1S/C31H32N6O2/c1-19-17-36(18-20(2)37(19)31(38)21(3)33)28-13-12-24(15-34-28)27-16-35-29-25(6-5-7-26(29)30(27)39-4)23-10-8-22(14-32)9-11-23/h5-13,15-16,19-21H,17-18,33H2,1-4H3/t19-,20+,21?
InChIKeyNEUHURXVZHHYBB-WCRBZPEASA-N
MW520.64 g/mol
LogP4.62
Rot. Bonds5

About 4-[3-[6-[(3R,5S)-4-(2-aminopropanoyl)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-4-methoxyquinolin-8-yl]benzonitrile

4-[3-[6-[(3R,5S)-4-(2-aminopropanoyl)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-4-methoxyquinolin-8-yl]benzonitrile (PubChem CID 126518129) has the molecular formula C31H32N6O2 and a molecular weight of 520.64 g/mol. Its IUPAC name is 4-[3-[6-[(3R,5S)-4-(2-aminopropanoyl)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-4-methoxyquinolin-8-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-[6-[(3R,5S)-4-(2-aminopropanoyl)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-4-methoxyquinolin-8-yl]benzonitrile
PubChem CID126518129
Molecular FormulaC31H32N6O2
Molecular Weight520.64 g/mol
Exact Mass520.26
IUPAC Name4-[3-[6-[(3R,5S)-4-(2-aminopropanoyl)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-4-methoxyquinolin-8-yl]benzonitrile
SMILESCOc1c(-c2ccc(N3C[C@@H](C)N(C(=O)C(C)N)[C@@H](C)C3)nc2)cnc2c(-c3ccc(C#N)cc3)cccc12
InChIInChI=1S/C31H32N6O2/c1-19-17-36(18-20(2)37(19)31(38)21(3)33)28-13-12-24(15-34-28)27-16-35-29-25(6-5-7-26(29)30(27)39-4)23-10-8-22(14-32)9-11-23/h5-13,15-16,19-21H,17-18,33H2,1-4H3/t19-,20+,21?
InChIKeyNEUHURXVZHHYBB-WCRBZPEASA-N
XLogP4.62
TPSA108.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.64
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[6-[(3R,5S)-4-(2-aminopropanoyl)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-4-methoxyquinolin-8-yl]benzonitrile?
The IUPAC name of 4-[3-[6-[(3R,5S)-4-(2-aminopropanoyl)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-4-methoxyquinolin-8-yl]benzonitrile (CID 126518129) is 4-[3-[6-[(3R,5S)-4-(2-aminopropanoyl)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-4-methoxyquinolin-8-yl]benzonitrile.
What is the SMILES notation for 4-[3-[6-[(3R,5S)-4-(2-aminopropanoyl)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-4-methoxyquinolin-8-yl]benzonitrile?
The canonical SMILES for 4-[3-[6-[(3R,5S)-4-(2-aminopropanoyl)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-4-methoxyquinolin-8-yl]benzonitrile is COc1c(-c2ccc(N3C[C@@H](C)N(C(=O)C(C)N)[C@@H](C)C3)nc2)cnc2c(-c3ccc(C#N)cc3)cccc12.
What is the InChIKey of 4-[3-[6-[(3R,5S)-4-(2-aminopropanoyl)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-4-methoxyquinolin-8-yl]benzonitrile?
The InChIKey is NEUHURXVZHHYBB-WCRBZPEASA-N. The full InChI is InChI=1S/C31H32N6O2/c1-19-17-36(18-20(2)37(19)31(38)21(3)33)28-13-12-24(15-34-28)27-16-35-29-25(6-5-7-26(29)30(27)39-4)23-10-8-22(14-32)9-11-23/h5-13,15-16,19-21H,17-18,33H2,1-4H3/t19-,20+,21?.
What are the key properties of 4-[3-[6-[(3R,5S)-4-(2-aminopropanoyl)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-4-methoxyquinolin-8-yl]benzonitrile?
4-[3-[6-[(3R,5S)-4-(2-aminopropanoyl)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-4-methoxyquinolin-8-yl]benzonitrile has a molecular weight of 520.64 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[6-[(3R,5S)-4-(2-aminopropanoyl)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-4-methoxyquinolin-8-yl]benzonitrile is sourced from PubChem (CID 126518129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).