(3R)-1-[2-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dioxoisoindol-4-yl]-N-ethyl-N-(2-methylprop-2-enyl)piperidine-3-carboxamide

C30H37N3O5 — CID 42332170

IUPAC(3R)-1-[2-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dioxoisoindol-4-yl]-N-ethyl-N-(2-methylprop-2-enyl)piperidine-3-carboxamide
SMILESC=C(C)CN(CC)C(=O)[C@@H]1CCCN(c2cccc3c2C(=O)N(CCc2ccc(OC)c(OC)c2)C3=O)C1
InChIInChI=1S/C30H37N3O5/c1-6-31(18-20(2)3)28(34)22-9-8-15-32(19-22)24-11-7-10-23-27(24)30(36)33(29(23)35)16-14-21-12-13-25(37-4)26(17-21)38-5/h7,10-13,17,22H,2,6,8-9,14-16,18-19H2,1,3-5H3/t22-/m1/s1
InChIKeyDRSUOFHOLJZVAO-JOCHJYFZSA-N
MW519.64 g/mol
LogP4.18
Rot. Bonds10

About (3R)-1-[2-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dioxoisoindol-4-yl]-N-ethyl-N-(2-methylprop-2-enyl)piperidine-3-carboxamide

(3R)-1-[2-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dioxoisoindol-4-yl]-N-ethyl-N-(2-methylprop-2-enyl)piperidine-3-carboxamide (PubChem CID 42332170) has the molecular formula C30H37N3O5 and a molecular weight of 519.64 g/mol. Its IUPAC name is (3R)-1-[2-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dioxoisoindol-4-yl]-N-ethyl-N-(2-methylprop-2-enyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-[2-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dioxoisoindol-4-yl]-N-ethyl-N-(2-methylprop-2-enyl)piperidine-3-carboxamide
PubChem CID42332170
Molecular FormulaC30H37N3O5
Molecular Weight519.64 g/mol
Exact Mass519.27
IUPAC Name(3R)-1-[2-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dioxoisoindol-4-yl]-N-ethyl-N-(2-methylprop-2-enyl)piperidine-3-carboxamide
SMILESC=C(C)CN(CC)C(=O)[C@@H]1CCCN(c2cccc3c2C(=O)N(CCc2ccc(OC)c(OC)c2)C3=O)C1
InChIInChI=1S/C30H37N3O5/c1-6-31(18-20(2)3)28(34)22-9-8-15-32(19-22)24-11-7-10-23-27(24)30(36)33(29(23)35)16-14-21-12-13-25(37-4)26(17-21)38-5/h7,10-13,17,22H,2,6,8-9,14-16,18-19H2,1,3-5H3/t22-/m1/s1
InChIKeyDRSUOFHOLJZVAO-JOCHJYFZSA-N
XLogP4.18
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.64
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-[2-(3,4-dimethoxyphenyl)-1,3-dioxoisoindol-4-yl]-N,N-bis(prop-2-enyl)piperidine-3-carboxamide
CID 26280763
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[1,3-dioxo-2-(1-thiophen-2-ylethyl)isoindol-4-yl]-N-methylpiperidine-3-carboxamide
CID 45175074
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]piperidine-3-carboxamide
CID 45168051
2-[2-(3-methoxyphenyl)ethyl]-4-[(3S)-3-[(3S)-3-methylpiperidine-1-carbonyl]piperidin-1-yl]isoindole-1,3-dione
CID 51905608
4-[3-(2-ethylpiperidine-1-carbonyl)piperidin-1-yl]-2-[2-(3-methoxyphenyl)ethyl]isoindole-1,3-dione
CID 45197715
(3R)-N,N-diethyl-1-[(3R)-1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]piperidine-3-carbonyl]piperidine-3-carboxamide
CID 125162280
(3R)-N-benzyl-1-[2-(3-methoxypropyl)-1,3-dioxoisoindol-4-yl]-N-methylpiperidine-3-carboxamide
CID 42480022
(3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[2-[(4S)-2,2-dimethyloxan-4-yl]-1,3-dioxoisoindol-4-yl]piperidine-3-carboxamide
CID 129426413
2-[2-(2-methoxyphenyl)ethyl]-4-[3-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione
CID 45241900
N-benzyl-1-[1,3-dioxo-2-(thiophen-2-ylmethyl)isoindol-4-yl]-N-ethylpiperidine-3-carboxamide
CID 118754313
2-[2-(3-methoxyphenyl)ethyl]-4-[(3S)-3-[(2R)-2-pyridin-3-ylpiperidine-1-carbonyl]piperidin-1-yl]isoindole-1,3-dione
CID 98340427
N-benzyl-N-ethyl-1-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1,3-dioxoisoindol-4-yl]piperidine-3-carboxamide
CID 45247822

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dioxoisoindol-4-yl]-N-ethyl-N-(2-methylprop-2-enyl)piperidine-3-carboxamide?
The IUPAC name of (3R)-1-[2-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dioxoisoindol-4-yl]-N-ethyl-N-(2-methylprop-2-enyl)piperidine-3-carboxamide (CID 42332170) is (3R)-1-[2-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dioxoisoindol-4-yl]-N-ethyl-N-(2-methylprop-2-enyl)piperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-[2-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dioxoisoindol-4-yl]-N-ethyl-N-(2-methylprop-2-enyl)piperidine-3-carboxamide?
The canonical SMILES for (3R)-1-[2-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dioxoisoindol-4-yl]-N-ethyl-N-(2-methylprop-2-enyl)piperidine-3-carboxamide is C=C(C)CN(CC)C(=O)[C@@H]1CCCN(c2cccc3c2C(=O)N(CCc2ccc(OC)c(OC)c2)C3=O)C1.
What is the InChIKey of (3R)-1-[2-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dioxoisoindol-4-yl]-N-ethyl-N-(2-methylprop-2-enyl)piperidine-3-carboxamide?
The InChIKey is DRSUOFHOLJZVAO-JOCHJYFZSA-N. The full InChI is InChI=1S/C30H37N3O5/c1-6-31(18-20(2)3)28(34)22-9-8-15-32(19-22)24-11-7-10-23-27(24)30(36)33(29(23)35)16-14-21-12-13-25(37-4)26(17-21)38-5/h7,10-13,17,22H,2,6,8-9,14-16,18-19H2,1,3-5H3/t22-/m1/s1.
What are the key properties of (3R)-1-[2-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dioxoisoindol-4-yl]-N-ethyl-N-(2-methylprop-2-enyl)piperidine-3-carboxamide?
(3R)-1-[2-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dioxoisoindol-4-yl]-N-ethyl-N-(2-methylprop-2-enyl)piperidine-3-carboxamide has a molecular weight of 519.64 g/mol, XLogP of 4.18, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[2-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dioxoisoindol-4-yl]-N-ethyl-N-(2-methylprop-2-enyl)piperidine-3-carboxamide is sourced from PubChem (CID 42332170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).