4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-phenylmethoxyquinoline-3-carbonitrile

C27H24N4O3 — CID 58799175

IUPAC4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-phenylmethoxyquinoline-3-carbonitrile
SMILESCc1ccc2nc(OCc3ccccc3)c(C#N)c(N3CCN(C(=O)c4ccco4)CC3)c2c1
InChIInChI=1S/C27H24N4O3/c1-19-9-10-23-21(16-19)25(22(17-28)26(29-23)34-18-20-6-3-2-4-7-20)30-11-13-31(14-12-30)27(32)24-8-5-15-33-24/h2-10,15-16H,11-14,18H2,1H3
InChIKeyXKUMCLUDQBRXCE-UHFFFAOYSA-N
MW452.51 g/mol
LogP4.55
Rot. Bonds5

About 4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-phenylmethoxyquinoline-3-carbonitrile

4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-phenylmethoxyquinoline-3-carbonitrile (PubChem CID 58799175) has the molecular formula C27H24N4O3 and a molecular weight of 452.51 g/mol. Its IUPAC name is 4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-phenylmethoxyquinoline-3-carbonitrile.

Molecular Properties

Compound Name4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-phenylmethoxyquinoline-3-carbonitrile
PubChem CID58799175
Molecular FormulaC27H24N4O3
Molecular Weight452.51 g/mol
Exact Mass452.18
IUPAC Name4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-phenylmethoxyquinoline-3-carbonitrile
SMILESCc1ccc2nc(OCc3ccccc3)c(C#N)c(N3CCN(C(=O)c4ccco4)CC3)c2c1
InChIInChI=1S/C27H24N4O3/c1-19-9-10-23-21(16-19)25(22(17-28)26(29-23)34-18-20-6-3-2-4-7-20)30-11-13-31(14-12-30)27(32)24-8-5-15-33-24/h2-10,15-16H,11-14,18H2,1H3
InChIKeyXKUMCLUDQBRXCE-UHFFFAOYSA-N
XLogP4.55
TPSA82.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-phenylmethoxyquinoline-3-carbonitrile?
The IUPAC name of 4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-phenylmethoxyquinoline-3-carbonitrile (CID 58799175) is 4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-phenylmethoxyquinoline-3-carbonitrile.
What is the SMILES notation for 4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-phenylmethoxyquinoline-3-carbonitrile?
The canonical SMILES for 4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-phenylmethoxyquinoline-3-carbonitrile is Cc1ccc2nc(OCc3ccccc3)c(C#N)c(N3CCN(C(=O)c4ccco4)CC3)c2c1.
What is the InChIKey of 4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-phenylmethoxyquinoline-3-carbonitrile?
The InChIKey is XKUMCLUDQBRXCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O3/c1-19-9-10-23-21(16-19)25(22(17-28)26(29-23)34-18-20-6-3-2-4-7-20)30-11-13-31(14-12-30)27(32)24-8-5-15-33-24/h2-10,15-16H,11-14,18H2,1H3.
What are the key properties of 4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-phenylmethoxyquinoline-3-carbonitrile?
4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-phenylmethoxyquinoline-3-carbonitrile has a molecular weight of 452.51 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-phenylmethoxyquinoline-3-carbonitrile is sourced from PubChem (CID 58799175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).