(3S)-1-[2-(3,4-dimethoxyphenyl)-1,3-dioxoisoindol-4-yl]-N,N-bis(prop-2-enyl)piperidine-3-carboxamide

C28H31N3O5 — CID 26280763

IUPAC(3S)-1-[2-(3,4-dimethoxyphenyl)-1,3-dioxoisoindol-4-yl]-N,N-bis(prop-2-enyl)piperidine-3-carboxamide
SMILESC=CCN(CC=C)C(=O)[C@H]1CCCN(c2cccc3c2C(=O)N(c2ccc(OC)c(OC)c2)C3=O)C1
InChIInChI=1S/C28H31N3O5/c1-5-14-29(15-6-2)26(32)19-9-8-16-30(18-19)22-11-7-10-21-25(22)28(34)31(27(21)33)20-12-13-23(35-3)24(17-20)36-4/h5-7,10-13,17,19H,1-2,8-9,14-16,18H2,3-4H3/t19-/m0/s1
InChIKeyBZRCILPXZNOUTF-IBGZPJMESA-N
MW489.57 g/mol
LogP3.92
Rot. Bonds9

About (3S)-1-[2-(3,4-dimethoxyphenyl)-1,3-dioxoisoindol-4-yl]-N,N-bis(prop-2-enyl)piperidine-3-carboxamide

(3S)-1-[2-(3,4-dimethoxyphenyl)-1,3-dioxoisoindol-4-yl]-N,N-bis(prop-2-enyl)piperidine-3-carboxamide (PubChem CID 26280763) has the molecular formula C28H31N3O5 and a molecular weight of 489.57 g/mol. Its IUPAC name is (3S)-1-[2-(3,4-dimethoxyphenyl)-1,3-dioxoisoindol-4-yl]-N,N-bis(prop-2-enyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[2-(3,4-dimethoxyphenyl)-1,3-dioxoisoindol-4-yl]-N,N-bis(prop-2-enyl)piperidine-3-carboxamide
PubChem CID26280763
Molecular FormulaC28H31N3O5
Molecular Weight489.57 g/mol
Exact Mass489.23
IUPAC Name(3S)-1-[2-(3,4-dimethoxyphenyl)-1,3-dioxoisoindol-4-yl]-N,N-bis(prop-2-enyl)piperidine-3-carboxamide
SMILESC=CCN(CC=C)C(=O)[C@H]1CCCN(c2cccc3c2C(=O)N(c2ccc(OC)c(OC)c2)C3=O)C1
InChIInChI=1S/C28H31N3O5/c1-5-14-29(15-6-2)26(32)19-9-8-16-30(18-19)22-11-7-10-21-25(22)28(34)31(27(21)33)20-12-13-23(35-3)24(17-20)36-4/h5-7,10-13,17,19H,1-2,8-9,14-16,18H2,3-4H3/t19-/m0/s1
InChIKeyBZRCILPXZNOUTF-IBGZPJMESA-N
XLogP3.92
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.57
LogP ≤ 53.92
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

(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
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[1,3-dioxo-2-(1-thiophen-2-ylethyl)isoindol-4-yl]-N-methylpiperidine-3-carboxamide
CID 45175074
1-(3,4-dimethoxyphenyl)piperidine-3-carboxylic acid
CID 82537806
2-(1,3-benzodioxol-5-yl)-4-[3-(4-phenylpiperazine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione
CID 45173908
(3R)-N-benzyl-1-[2-(3-methoxypropyl)-1,3-dioxoisoindol-4-yl]-N-methylpiperidine-3-carboxamide
CID 42480022
(3S)-N-[(1S)-1-(furan-2-yl)ethyl]-N-methyl-1-[2-(2-methyl-1,3-benzothiazol-5-yl)-1,3-dioxoisoindol-4-yl]piperidine-3-carboxamide
CID 98336626
ethyl (3R)-1-[(3S)-1-[2-(3-chloro-4-fluorophenyl)-1,3-dioxoisoindol-4-yl]piperidine-3-carbonyl]piperidine-3-carboxylate
CID 98341712
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]piperidine-3-carboxamide
CID 45168051
N-[1-(1H-benzimidazol-2-yl)ethyl]-1-[2-(3-methoxyphenyl)-1,3-dioxoisoindol-4-yl]piperidine-3-carboxamide
CID 45211713
(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
(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)-1-(2-cyclopropyl-1,3-dioxoisoindol-4-yl)-N-prop-2-enylpiperidine-3-carboxamide
CID 42424487

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(3,4-dimethoxyphenyl)-1,3-dioxoisoindol-4-yl]-N,N-bis(prop-2-enyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[2-(3,4-dimethoxyphenyl)-1,3-dioxoisoindol-4-yl]-N,N-bis(prop-2-enyl)piperidine-3-carboxamide (CID 26280763) is (3S)-1-[2-(3,4-dimethoxyphenyl)-1,3-dioxoisoindol-4-yl]-N,N-bis(prop-2-enyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[2-(3,4-dimethoxyphenyl)-1,3-dioxoisoindol-4-yl]-N,N-bis(prop-2-enyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[2-(3,4-dimethoxyphenyl)-1,3-dioxoisoindol-4-yl]-N,N-bis(prop-2-enyl)piperidine-3-carboxamide is C=CCN(CC=C)C(=O)[C@H]1CCCN(c2cccc3c2C(=O)N(c2ccc(OC)c(OC)c2)C3=O)C1.
What is the InChIKey of (3S)-1-[2-(3,4-dimethoxyphenyl)-1,3-dioxoisoindol-4-yl]-N,N-bis(prop-2-enyl)piperidine-3-carboxamide?
The InChIKey is BZRCILPXZNOUTF-IBGZPJMESA-N. The full InChI is InChI=1S/C28H31N3O5/c1-5-14-29(15-6-2)26(32)19-9-8-16-30(18-19)22-11-7-10-21-25(22)28(34)31(27(21)33)20-12-13-23(35-3)24(17-20)36-4/h5-7,10-13,17,19H,1-2,8-9,14-16,18H2,3-4H3/t19-/m0/s1.
What are the key properties of (3S)-1-[2-(3,4-dimethoxyphenyl)-1,3-dioxoisoindol-4-yl]-N,N-bis(prop-2-enyl)piperidine-3-carboxamide?
(3S)-1-[2-(3,4-dimethoxyphenyl)-1,3-dioxoisoindol-4-yl]-N,N-bis(prop-2-enyl)piperidine-3-carboxamide has a molecular weight of 489.57 g/mol, XLogP of 3.92, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(3,4-dimethoxyphenyl)-1,3-dioxoisoindol-4-yl]-N,N-bis(prop-2-enyl)piperidine-3-carboxamide is sourced from PubChem (CID 26280763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).