2-[3-(dimethylamino)propoxy]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-6-methylquinoline-3-carbonitrile

C27H30FN5O2 — CID 58799154

IUPAC2-[3-(dimethylamino)propoxy]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-6-methylquinoline-3-carbonitrile
SMILESCc1ccc2nc(OCCCN(C)C)c(C#N)c(N3CCN(C(=O)c4ccc(F)cc4)CC3)c2c1
InChIInChI=1S/C27H30FN5O2/c1-19-5-10-24-22(17-19)25(23(18-29)26(30-24)35-16-4-11-31(2)3)32-12-14-33(15-13-32)27(34)20-6-8-21(28)9-7-20/h5-10,17H,4,11-16H2,1-3H3
InChIKeyJNFFLJWMVGAPNM-UHFFFAOYSA-N
MW475.57 g/mol
LogP3.85
Rot. Bonds7

About 2-[3-(dimethylamino)propoxy]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-6-methylquinoline-3-carbonitrile

2-[3-(dimethylamino)propoxy]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-6-methylquinoline-3-carbonitrile (PubChem CID 58799154) has the molecular formula C27H30FN5O2 and a molecular weight of 475.57 g/mol. Its IUPAC name is 2-[3-(dimethylamino)propoxy]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-6-methylquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-[3-(dimethylamino)propoxy]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-6-methylquinoline-3-carbonitrile
PubChem CID58799154
Molecular FormulaC27H30FN5O2
Molecular Weight475.57 g/mol
Exact Mass475.24
IUPAC Name2-[3-(dimethylamino)propoxy]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-6-methylquinoline-3-carbonitrile
SMILESCc1ccc2nc(OCCCN(C)C)c(C#N)c(N3CCN(C(=O)c4ccc(F)cc4)CC3)c2c1
InChIInChI=1S/C27H30FN5O2/c1-19-5-10-24-22(17-19)25(23(18-29)26(30-24)35-16-4-11-31(2)3)32-12-14-33(15-13-32)27(34)20-6-8-21(28)9-7-20/h5-10,17H,4,11-16H2,1-3H3
InChIKeyJNFFLJWMVGAPNM-UHFFFAOYSA-N
XLogP3.85
TPSA72.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[3-(dimethylamino)propoxy]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-6-methylquinoline-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylamino)propoxy]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-6-methylquinoline-3-carbonitrile?
The IUPAC name of 2-[3-(dimethylamino)propoxy]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-6-methylquinoline-3-carbonitrile (CID 58799154) is 2-[3-(dimethylamino)propoxy]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-6-methylquinoline-3-carbonitrile.
What is the SMILES notation for 2-[3-(dimethylamino)propoxy]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-6-methylquinoline-3-carbonitrile?
The canonical SMILES for 2-[3-(dimethylamino)propoxy]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-6-methylquinoline-3-carbonitrile is Cc1ccc2nc(OCCCN(C)C)c(C#N)c(N3CCN(C(=O)c4ccc(F)cc4)CC3)c2c1.
What is the InChIKey of 2-[3-(dimethylamino)propoxy]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-6-methylquinoline-3-carbonitrile?
The InChIKey is JNFFLJWMVGAPNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN5O2/c1-19-5-10-24-22(17-19)25(23(18-29)26(30-24)35-16-4-11-31(2)3)32-12-14-33(15-13-32)27(34)20-6-8-21(28)9-7-20/h5-10,17H,4,11-16H2,1-3H3.
What are the key properties of 2-[3-(dimethylamino)propoxy]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-6-methylquinoline-3-carbonitrile?
2-[3-(dimethylamino)propoxy]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-6-methylquinoline-3-carbonitrile has a molecular weight of 475.57 g/mol, XLogP of 3.85, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)propoxy]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-6-methylquinoline-3-carbonitrile is sourced from PubChem (CID 58799154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).