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

C31H39N3O6 — CID 129426413

IUPAC(3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[2-[(4S)-2,2-dimethyloxan-4-yl]-1,3-dioxoisoindol-4-yl]piperidine-3-carboxamide
SMILESCOc1ccc(CCNC(=O)[C@@H]2CCCN(c3cccc4c3C(=O)N([C@H]3CCOC(C)(C)C3)C4=O)C2)cc1OC
InChIInChI=1S/C31H39N3O6/c1-31(2)18-22(13-16-40-31)34-29(36)23-8-5-9-24(27(23)30(34)37)33-15-6-7-21(19-33)28(35)32-14-12-20-10-11-25(38-3)26(17-20)39-4/h5,8-11,17,21-22H,6-7,12-16,18-19H2,1-4H3,(H,32,35)/t21-,22+/m1/s1
InChIKeyAVIIALQDRNSGCN-YADHBBJMSA-N
MW549.67 g/mol
LogP3.83
Rot. Bonds8

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

(3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[2-[(4S)-2,2-dimethyloxan-4-yl]-1,3-dioxoisoindol-4-yl]piperidine-3-carboxamide (PubChem CID 129426413) has the molecular formula C31H39N3O6 and a molecular weight of 549.67 g/mol. Its IUPAC name is (3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[2-[(4S)-2,2-dimethyloxan-4-yl]-1,3-dioxoisoindol-4-yl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[2-[(4S)-2,2-dimethyloxan-4-yl]-1,3-dioxoisoindol-4-yl]piperidine-3-carboxamide
PubChem CID129426413
Molecular FormulaC31H39N3O6
Molecular Weight549.67 g/mol
Exact Mass549.28
IUPAC Name(3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[2-[(4S)-2,2-dimethyloxan-4-yl]-1,3-dioxoisoindol-4-yl]piperidine-3-carboxamide
SMILESCOc1ccc(CCNC(=O)[C@@H]2CCCN(c3cccc4c3C(=O)N([C@H]3CCOC(C)(C)C3)C4=O)C2)cc1OC
InChIInChI=1S/C31H39N3O6/c1-31(2)18-22(13-16-40-31)34-29(36)23-8-5-9-24(27(23)30(34)37)33-15-6-7-21(19-33)28(35)32-14-12-20-10-11-25(38-3)26(17-20)39-4/h5,8-11,17,21-22H,6-7,12-16,18-19H2,1-4H3,(H,32,35)/t21-,22+/m1/s1
InChIKeyAVIIALQDRNSGCN-YADHBBJMSA-N
XLogP3.83
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.67
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[2-[(4S)-2,2-dimethyloxan-4-yl]-1,3-dioxoisoindol-4-yl]piperidine-3-carboxamide with MolForge

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Related Compounds

(3R)-1-[2-[(4R)-2,2-dimethyloxan-4-yl]-1,3-dioxoisoindol-4-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide
CID 42484936
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]piperidine-3-carboxamide
CID 45168051
2-(2,2-dimethyloxan-4-yl)-4-[3-[4-(2-fluorophenyl)piperazine-1-carbonyl]piperidin-1-yl]isoindole-1,3-dione
CID 45173383
1-[2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-[2-(4-methoxyphenyl)ethyl]piperidine-3-carboxamide
CID 45189494
(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
(3R)-1-[1,3-dioxo-2-[[(2R)-oxolan-2-yl]methyl]isoindol-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
CID 124755820
(3S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[5-(2,5-dimethylpyrrol-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide
CID 92901597
(3R)-1-(1,3-benzothiazol-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-3-carboxamide
CID 7436396
(3S)-1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
CID 125171739
1-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-[2-(4-fluorophenyl)ethyl]piperidine-3-carboxamide
CID 45169200
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 15992581
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide
CID 3243049

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[2-[(4S)-2,2-dimethyloxan-4-yl]-1,3-dioxoisoindol-4-yl]piperidine-3-carboxamide?
The IUPAC name of (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) is (3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[2-[(4S)-2,2-dimethyloxan-4-yl]-1,3-dioxoisoindol-4-yl]piperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[2-[(4S)-2,2-dimethyloxan-4-yl]-1,3-dioxoisoindol-4-yl]piperidine-3-carboxamide?
The canonical SMILES for (3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[2-[(4S)-2,2-dimethyloxan-4-yl]-1,3-dioxoisoindol-4-yl]piperidine-3-carboxamide is COc1ccc(CCNC(=O)[C@@H]2CCCN(c3cccc4c3C(=O)N([C@H]3CCOC(C)(C)C3)C4=O)C2)cc1OC.
What is the InChIKey of (3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[2-[(4S)-2,2-dimethyloxan-4-yl]-1,3-dioxoisoindol-4-yl]piperidine-3-carboxamide?
The InChIKey is AVIIALQDRNSGCN-YADHBBJMSA-N. The full InChI is InChI=1S/C31H39N3O6/c1-31(2)18-22(13-16-40-31)34-29(36)23-8-5-9-24(27(23)30(34)37)33-15-6-7-21(19-33)28(35)32-14-12-20-10-11-25(38-3)26(17-20)39-4/h5,8-11,17,21-22H,6-7,12-16,18-19H2,1-4H3,(H,32,35)/t21-,22+/m1/s1.
What are the key properties of (3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[2-[(4S)-2,2-dimethyloxan-4-yl]-1,3-dioxoisoindol-4-yl]piperidine-3-carboxamide?
(3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[2-[(4S)-2,2-dimethyloxan-4-yl]-1,3-dioxoisoindol-4-yl]piperidine-3-carboxamide has a molecular weight of 549.67 g/mol, XLogP of 3.83, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[2-[(4S)-2,2-dimethyloxan-4-yl]-1,3-dioxoisoindol-4-yl]piperidine-3-carboxamide is sourced from PubChem (CID 129426413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).