4-methyl-5-[[4-(piperidine-1-carbonyl)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-6-yl]oxymethyl]-3H-2-benzofuran-1-one

C34H35N5O5 — CID 164830127

IUPAC4-methyl-5-[[4-(piperidine-1-carbonyl)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-6-yl]oxymethyl]-3H-2-benzofuran-1-one
SMILESCc1c(COc2ccc3nc(C(=O)N4CCC(n5cccn5)CC4)cc(C(=O)N4CCCCC4)c3c2)ccc2c1COC2=O
InChIInChI=1S/C34H35N5O5/c1-22-23(6-8-26-29(22)21-44-34(26)42)20-43-25-7-9-30-27(18-25)28(32(40)37-13-3-2-4-14-37)19-31(36-30)33(41)38-16-10-24(11-17-38)39-15-5-12-35-39/h5-9,12,15,18-19,24H,2-4,10-11,13-14,16-17,20-21H2,1H3
InChIKeyAYIZLANEHWXJGM-UHFFFAOYSA-N
MW593.68 g/mol
LogP5.09
Rot. Bonds6

About 4-methyl-5-[[4-(piperidine-1-carbonyl)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-6-yl]oxymethyl]-3H-2-benzofuran-1-one

4-methyl-5-[[4-(piperidine-1-carbonyl)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-6-yl]oxymethyl]-3H-2-benzofuran-1-one (PubChem CID 164830127) has the molecular formula C34H35N5O5 and a molecular weight of 593.68 g/mol. Its IUPAC name is 4-methyl-5-[[4-(piperidine-1-carbonyl)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-6-yl]oxymethyl]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name4-methyl-5-[[4-(piperidine-1-carbonyl)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-6-yl]oxymethyl]-3H-2-benzofuran-1-one
PubChem CID164830127
Molecular FormulaC34H35N5O5
Molecular Weight593.68 g/mol
Exact Mass593.26
IUPAC Name4-methyl-5-[[4-(piperidine-1-carbonyl)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-6-yl]oxymethyl]-3H-2-benzofuran-1-one
SMILESCc1c(COc2ccc3nc(C(=O)N4CCC(n5cccn5)CC4)cc(C(=O)N4CCCCC4)c3c2)ccc2c1COC2=O
InChIInChI=1S/C34H35N5O5/c1-22-23(6-8-26-29(22)21-44-34(26)42)20-43-25-7-9-30-27(18-25)28(32(40)37-13-3-2-4-14-37)19-31(36-30)33(41)38-16-10-24(11-17-38)39-15-5-12-35-39/h5-9,12,15,18-19,24H,2-4,10-11,13-14,16-17,20-21H2,1H3
InChIKeyAYIZLANEHWXJGM-UHFFFAOYSA-N
XLogP5.09
TPSA106.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.68
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[[4-(piperidine-1-carbonyl)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-6-yl]oxymethyl]-3H-2-benzofuran-1-one?
The IUPAC name of 4-methyl-5-[[4-(piperidine-1-carbonyl)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-6-yl]oxymethyl]-3H-2-benzofuran-1-one (CID 164830127) is 4-methyl-5-[[4-(piperidine-1-carbonyl)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-6-yl]oxymethyl]-3H-2-benzofuran-1-one.
What is the SMILES notation for 4-methyl-5-[[4-(piperidine-1-carbonyl)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-6-yl]oxymethyl]-3H-2-benzofuran-1-one?
The canonical SMILES for 4-methyl-5-[[4-(piperidine-1-carbonyl)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-6-yl]oxymethyl]-3H-2-benzofuran-1-one is Cc1c(COc2ccc3nc(C(=O)N4CCC(n5cccn5)CC4)cc(C(=O)N4CCCCC4)c3c2)ccc2c1COC2=O.
What is the InChIKey of 4-methyl-5-[[4-(piperidine-1-carbonyl)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-6-yl]oxymethyl]-3H-2-benzofuran-1-one?
The InChIKey is AYIZLANEHWXJGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N5O5/c1-22-23(6-8-26-29(22)21-44-34(26)42)20-43-25-7-9-30-27(18-25)28(32(40)37-13-3-2-4-14-37)19-31(36-30)33(41)38-16-10-24(11-17-38)39-15-5-12-35-39/h5-9,12,15,18-19,24H,2-4,10-11,13-14,16-17,20-21H2,1H3.
What are the key properties of 4-methyl-5-[[4-(piperidine-1-carbonyl)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-6-yl]oxymethyl]-3H-2-benzofuran-1-one?
4-methyl-5-[[4-(piperidine-1-carbonyl)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-6-yl]oxymethyl]-3H-2-benzofuran-1-one has a molecular weight of 593.68 g/mol, XLogP of 5.09, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[[4-(piperidine-1-carbonyl)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-6-yl]oxymethyl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 164830127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).