1-[6-[(4-methyl-1-oxo-3H-2-benzofuran-5-yl)methoxy]-4-(piperidine-1-carbonyl)quinoline-2-carbonyl]-4-pyrazol-1-ylpiperidine-4-carbonitrile

C35H34N6O5 — CID 155343629

IUPAC1-[6-[(4-methyl-1-oxo-3H-2-benzofuran-5-yl)methoxy]-4-(piperidine-1-carbonyl)quinoline-2-carbonyl]-4-pyrazol-1-ylpiperidine-4-carbonitrile
SMILESCc1c(COc2ccc3nc(C(=O)N4CCC(C#N)(n5cccn5)CC4)cc(C(=O)N4CCCCC4)c3c2)ccc2c1COC2=O
InChIInChI=1S/C35H34N6O5/c1-23-24(6-8-26-29(23)21-46-34(26)44)20-45-25-7-9-30-27(18-25)28(32(42)39-13-3-2-4-14-39)19-31(38-30)33(43)40-16-10-35(22-36,11-17-40)41-15-5-12-37-41/h5-9,12,15,18-19H,2-4,10-11,13-14,16-17,20-21H2,1H3
InChIKeyGUYBJSLAMOXLMP-UHFFFAOYSA-N
MW618.69 g/mol
LogP4.77
Rot. Bonds6

About 1-[6-[(4-methyl-1-oxo-3H-2-benzofuran-5-yl)methoxy]-4-(piperidine-1-carbonyl)quinoline-2-carbonyl]-4-pyrazol-1-ylpiperidine-4-carbonitrile

1-[6-[(4-methyl-1-oxo-3H-2-benzofuran-5-yl)methoxy]-4-(piperidine-1-carbonyl)quinoline-2-carbonyl]-4-pyrazol-1-ylpiperidine-4-carbonitrile (PubChem CID 155343629) has the molecular formula C35H34N6O5 and a molecular weight of 618.69 g/mol. Its IUPAC name is 1-[6-[(4-methyl-1-oxo-3H-2-benzofuran-5-yl)methoxy]-4-(piperidine-1-carbonyl)quinoline-2-carbonyl]-4-pyrazol-1-ylpiperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[6-[(4-methyl-1-oxo-3H-2-benzofuran-5-yl)methoxy]-4-(piperidine-1-carbonyl)quinoline-2-carbonyl]-4-pyrazol-1-ylpiperidine-4-carbonitrile
PubChem CID155343629
Molecular FormulaC35H34N6O5
Molecular Weight618.69 g/mol
Exact Mass618.26
IUPAC Name1-[6-[(4-methyl-1-oxo-3H-2-benzofuran-5-yl)methoxy]-4-(piperidine-1-carbonyl)quinoline-2-carbonyl]-4-pyrazol-1-ylpiperidine-4-carbonitrile
SMILESCc1c(COc2ccc3nc(C(=O)N4CCC(C#N)(n5cccn5)CC4)cc(C(=O)N4CCCCC4)c3c2)ccc2c1COC2=O
InChIInChI=1S/C35H34N6O5/c1-23-24(6-8-26-29(23)21-46-34(26)44)20-45-25-7-9-30-27(18-25)28(32(42)39-13-3-2-4-14-39)19-31(38-30)33(43)40-16-10-35(22-36,11-17-40)41-15-5-12-37-41/h5-9,12,15,18-19H,2-4,10-11,13-14,16-17,20-21H2,1H3
InChIKeyGUYBJSLAMOXLMP-UHFFFAOYSA-N
XLogP4.77
TPSA130.65 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.69
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[(4-methyl-1-oxo-3H-2-benzofuran-5-yl)methoxy]-4-(piperidine-1-carbonyl)quinoline-2-carbonyl]-4-pyrazol-1-ylpiperidine-4-carbonitrile?
The IUPAC name of 1-[6-[(4-methyl-1-oxo-3H-2-benzofuran-5-yl)methoxy]-4-(piperidine-1-carbonyl)quinoline-2-carbonyl]-4-pyrazol-1-ylpiperidine-4-carbonitrile (CID 155343629) is 1-[6-[(4-methyl-1-oxo-3H-2-benzofuran-5-yl)methoxy]-4-(piperidine-1-carbonyl)quinoline-2-carbonyl]-4-pyrazol-1-ylpiperidine-4-carbonitrile.
What is the SMILES notation for 1-[6-[(4-methyl-1-oxo-3H-2-benzofuran-5-yl)methoxy]-4-(piperidine-1-carbonyl)quinoline-2-carbonyl]-4-pyrazol-1-ylpiperidine-4-carbonitrile?
The canonical SMILES for 1-[6-[(4-methyl-1-oxo-3H-2-benzofuran-5-yl)methoxy]-4-(piperidine-1-carbonyl)quinoline-2-carbonyl]-4-pyrazol-1-ylpiperidine-4-carbonitrile is Cc1c(COc2ccc3nc(C(=O)N4CCC(C#N)(n5cccn5)CC4)cc(C(=O)N4CCCCC4)c3c2)ccc2c1COC2=O.
What is the InChIKey of 1-[6-[(4-methyl-1-oxo-3H-2-benzofuran-5-yl)methoxy]-4-(piperidine-1-carbonyl)quinoline-2-carbonyl]-4-pyrazol-1-ylpiperidine-4-carbonitrile?
The InChIKey is GUYBJSLAMOXLMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N6O5/c1-23-24(6-8-26-29(23)21-46-34(26)44)20-45-25-7-9-30-27(18-25)28(32(42)39-13-3-2-4-14-39)19-31(38-30)33(43)40-16-10-35(22-36,11-17-40)41-15-5-12-37-41/h5-9,12,15,18-19H,2-4,10-11,13-14,16-17,20-21H2,1H3.
What are the key properties of 1-[6-[(4-methyl-1-oxo-3H-2-benzofuran-5-yl)methoxy]-4-(piperidine-1-carbonyl)quinoline-2-carbonyl]-4-pyrazol-1-ylpiperidine-4-carbonitrile?
1-[6-[(4-methyl-1-oxo-3H-2-benzofuran-5-yl)methoxy]-4-(piperidine-1-carbonyl)quinoline-2-carbonyl]-4-pyrazol-1-ylpiperidine-4-carbonitrile has a molecular weight of 618.69 g/mol, XLogP of 4.77, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(4-methyl-1-oxo-3H-2-benzofuran-5-yl)methoxy]-4-(piperidine-1-carbonyl)quinoline-2-carbonyl]-4-pyrazol-1-ylpiperidine-4-carbonitrile is sourced from PubChem (CID 155343629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).