N-butyl-1-[1,3-dioxo-2-(quinolin-3-ylmethyl)isoindol-4-yl]-N-methylpiperidine-3-carboxamide

C29H32N4O3 — CID 45169680

IUPACN-butyl-1-[1,3-dioxo-2-(quinolin-3-ylmethyl)isoindol-4-yl]-N-methylpiperidine-3-carboxamide
SMILESCCCCN(C)C(=O)C1CCCN(c2cccc3c2C(=O)N(Cc2cnc4ccccc4c2)C3=O)C1
InChIInChI=1S/C29H32N4O3/c1-3-4-14-31(2)27(34)22-10-8-15-32(19-22)25-13-7-11-23-26(25)29(36)33(28(23)35)18-20-16-21-9-5-6-12-24(21)30-17-20/h5-7,9,11-13,16-17,22H,3-4,8,10,14-15,18-19H2,1-2H3
InChIKeyJRKKCACCQHNVSF-UHFFFAOYSA-N
MW484.60 g/mol
LogP4.51
Rot. Bonds7

About N-butyl-1-[1,3-dioxo-2-(quinolin-3-ylmethyl)isoindol-4-yl]-N-methylpiperidine-3-carboxamide

N-butyl-1-[1,3-dioxo-2-(quinolin-3-ylmethyl)isoindol-4-yl]-N-methylpiperidine-3-carboxamide (PubChem CID 45169680) has the molecular formula C29H32N4O3 and a molecular weight of 484.60 g/mol. Its IUPAC name is N-butyl-1-[1,3-dioxo-2-(quinolin-3-ylmethyl)isoindol-4-yl]-N-methylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-butyl-1-[1,3-dioxo-2-(quinolin-3-ylmethyl)isoindol-4-yl]-N-methylpiperidine-3-carboxamide
PubChem CID45169680
Molecular FormulaC29H32N4O3
Molecular Weight484.60 g/mol
Exact Mass484.25
IUPAC NameN-butyl-1-[1,3-dioxo-2-(quinolin-3-ylmethyl)isoindol-4-yl]-N-methylpiperidine-3-carboxamide
SMILESCCCCN(C)C(=O)C1CCCN(c2cccc3c2C(=O)N(Cc2cnc4ccccc4c2)C3=O)C1
InChIInChI=1S/C29H32N4O3/c1-3-4-14-31(2)27(34)22-10-8-15-32(19-22)25-13-7-11-23-26(25)29(36)33(28(23)35)18-20-16-21-9-5-6-12-24(21)30-17-20/h5-7,9,11-13,16-17,22H,3-4,8,10,14-15,18-19H2,1-2H3
InChIKeyJRKKCACCQHNVSF-UHFFFAOYSA-N
XLogP4.51
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.60
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-butyl-1-[1,3-dioxo-2-(quinolin-3-ylmethyl)isoindol-4-yl]-N-methylpiperidine-3-carboxamide with MolForge

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Related Compounds

4-[(3R)-3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]piperidin-1-yl]-2-(quinolin-3-ylmethyl)isoindole-1,3-dione
CID 98343818
(3R)-1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]-N-methyl-N-(1,2-oxazol-3-ylmethyl)piperidine-3-carboxamide
CID 42162339
(3S)-1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-3-carboxamide
CID 125159114
N-butyl-1-[1,3-dioxo-2-(1-thiophen-2-ylethyl)isoindol-4-yl]-N-methylpiperidine-3-carboxamide
CID 45238878
(3S)-N-butyl-1-[1,3-dioxo-2-[(1S)-1-thiophen-2-ylethyl]isoindol-4-yl]-N-methylpiperidine-3-carboxamide
CID 42544642
N-butyl-N-methyl-1-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1,3-dioxoisoindol-4-yl]piperidine-4-carboxamide
CID 26283043
(3R)-N,N-diethyl-1-[(3R)-1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]piperidine-3-carbonyl]piperidine-3-carboxamide
CID 125162280
1-[1,3-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]isoindol-4-yl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]piperidine-3-carboxamide
CID 45169839
(3R)-N-benzyl-1-[2-(3-methoxypropyl)-1,3-dioxoisoindol-4-yl]-N-methylpiperidine-3-carboxamide
CID 42480022
N-butyl-1-[2-[(1,3-dimethylpyrazol-4-yl)methyl]-1,3-dioxoisoindol-4-yl]-N-methylpiperidine-4-carboxamide
CID 26402895
1-[1,3-dioxo-2-(quinolin-3-ylmethyl)isoindol-4-yl]-N-[2-(3-fluorophenyl)ethyl]piperidine-4-carboxamide
CID 45246861
(3R)-N-butyl-N-methyl-1-(2-phenylpyrimidin-4-yl)piperidine-3-carboxamide
CID 95055782

Frequently Asked Questions

What is the IUPAC name of N-butyl-1-[1,3-dioxo-2-(quinolin-3-ylmethyl)isoindol-4-yl]-N-methylpiperidine-3-carboxamide?
The IUPAC name of N-butyl-1-[1,3-dioxo-2-(quinolin-3-ylmethyl)isoindol-4-yl]-N-methylpiperidine-3-carboxamide (CID 45169680) is N-butyl-1-[1,3-dioxo-2-(quinolin-3-ylmethyl)isoindol-4-yl]-N-methylpiperidine-3-carboxamide.
What is the SMILES notation for N-butyl-1-[1,3-dioxo-2-(quinolin-3-ylmethyl)isoindol-4-yl]-N-methylpiperidine-3-carboxamide?
The canonical SMILES for N-butyl-1-[1,3-dioxo-2-(quinolin-3-ylmethyl)isoindol-4-yl]-N-methylpiperidine-3-carboxamide is CCCCN(C)C(=O)C1CCCN(c2cccc3c2C(=O)N(Cc2cnc4ccccc4c2)C3=O)C1.
What is the InChIKey of N-butyl-1-[1,3-dioxo-2-(quinolin-3-ylmethyl)isoindol-4-yl]-N-methylpiperidine-3-carboxamide?
The InChIKey is JRKKCACCQHNVSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O3/c1-3-4-14-31(2)27(34)22-10-8-15-32(19-22)25-13-7-11-23-26(25)29(36)33(28(23)35)18-20-16-21-9-5-6-12-24(21)30-17-20/h5-7,9,11-13,16-17,22H,3-4,8,10,14-15,18-19H2,1-2H3.
What are the key properties of N-butyl-1-[1,3-dioxo-2-(quinolin-3-ylmethyl)isoindol-4-yl]-N-methylpiperidine-3-carboxamide?
N-butyl-1-[1,3-dioxo-2-(quinolin-3-ylmethyl)isoindol-4-yl]-N-methylpiperidine-3-carboxamide has a molecular weight of 484.60 g/mol, XLogP of 4.51, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1-[1,3-dioxo-2-(quinolin-3-ylmethyl)isoindol-4-yl]-N-methylpiperidine-3-carboxamide is sourced from PubChem (CID 45169680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).