2-[4-(5-chloro-1-methyl-6-oxopyridazin-4-yl)piperazin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

C19H21ClN6O — CID 172893178

IUPAC2-[4-(5-chloro-1-methyl-6-oxopyridazin-4-yl)piperazin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCn1ncc(N2CCN(c3nc4c(cc3C#N)CCCC4)CC2)c(Cl)c1=O
InChIInChI=1S/C19H21ClN6O/c1-24-19(27)17(20)16(12-22-24)25-6-8-26(9-7-25)18-14(11-21)10-13-4-2-3-5-15(13)23-18/h10,12H,2-9H2,1H3
InChIKeyCRYCYLVUXFIIDF-UHFFFAOYSA-N
MW384.87 g/mol
LogP1.91
Rot. Bonds2

About 2-[4-(5-chloro-1-methyl-6-oxopyridazin-4-yl)piperazin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

2-[4-(5-chloro-1-methyl-6-oxopyridazin-4-yl)piperazin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 172893178) has the molecular formula C19H21ClN6O and a molecular weight of 384.87 g/mol. Its IUPAC name is 2-[4-(5-chloro-1-methyl-6-oxopyridazin-4-yl)piperazin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-[4-(5-chloro-1-methyl-6-oxopyridazin-4-yl)piperazin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID172893178
Molecular FormulaC19H21ClN6O
Molecular Weight384.87 g/mol
Exact Mass384.15
IUPAC Name2-[4-(5-chloro-1-methyl-6-oxopyridazin-4-yl)piperazin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCn1ncc(N2CCN(c3nc4c(cc3C#N)CCCC4)CC2)c(Cl)c1=O
InChIInChI=1S/C19H21ClN6O/c1-24-19(27)17(20)16(12-22-24)25-6-8-26(9-7-25)18-14(11-21)10-13-4-2-3-5-15(13)23-18/h10,12H,2-9H2,1H3
InChIKeyCRYCYLVUXFIIDF-UHFFFAOYSA-N
XLogP1.91
TPSA78.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.87
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-chloro-1-methyl-6-oxopyridazin-4-yl)piperazin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-[4-(5-chloro-1-methyl-6-oxopyridazin-4-yl)piperazin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 172893178) is 2-[4-(5-chloro-1-methyl-6-oxopyridazin-4-yl)piperazin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-[4-(5-chloro-1-methyl-6-oxopyridazin-4-yl)piperazin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-[4-(5-chloro-1-methyl-6-oxopyridazin-4-yl)piperazin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile is Cn1ncc(N2CCN(c3nc4c(cc3C#N)CCCC4)CC2)c(Cl)c1=O.
What is the InChIKey of 2-[4-(5-chloro-1-methyl-6-oxopyridazin-4-yl)piperazin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is CRYCYLVUXFIIDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN6O/c1-24-19(27)17(20)16(12-22-24)25-6-8-26(9-7-25)18-14(11-21)10-13-4-2-3-5-15(13)23-18/h10,12H,2-9H2,1H3.
What are the key properties of 2-[4-(5-chloro-1-methyl-6-oxopyridazin-4-yl)piperazin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-[4-(5-chloro-1-methyl-6-oxopyridazin-4-yl)piperazin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 384.87 g/mol, XLogP of 1.91, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-chloro-1-methyl-6-oxopyridazin-4-yl)piperazin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 172893178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).