(3R)-1-[2-[(4R)-2,2-dimethyloxan-4-yl]-1,3-dioxoisoindol-4-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide

C28H38N4O5 — CID 42484936

IUPAC(3R)-1-[2-[(4R)-2,2-dimethyloxan-4-yl]-1,3-dioxoisoindol-4-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide
SMILESCC1(C)C[C@H](N2C(=O)c3cccc(N4CCC[C@@H](C(=O)NCCCN5CCCC5=O)C4)c3C2=O)CCO1
InChIInChI=1S/C28H38N4O5/c1-28(2)17-20(11-16-37-28)32-26(35)21-8-3-9-22(24(21)27(32)36)31-14-4-7-19(18-31)25(34)29-12-6-15-30-13-5-10-23(30)33/h3,8-9,19-20H,4-7,10-18H2,1-2H3,(H,29,34)/t19-,20-/m1/s1
InChIKeyGKYRIJDYVHKSCI-WOJBJXKFSA-N
MW510.64 g/mol
LogP2.59
Rot. Bonds7

About (3R)-1-[2-[(4R)-2,2-dimethyloxan-4-yl]-1,3-dioxoisoindol-4-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide

(3R)-1-[2-[(4R)-2,2-dimethyloxan-4-yl]-1,3-dioxoisoindol-4-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide (PubChem CID 42484936) has the molecular formula C28H38N4O5 and a molecular weight of 510.64 g/mol. Its IUPAC name is (3R)-1-[2-[(4R)-2,2-dimethyloxan-4-yl]-1,3-dioxoisoindol-4-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-[2-[(4R)-2,2-dimethyloxan-4-yl]-1,3-dioxoisoindol-4-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide
PubChem CID42484936
Molecular FormulaC28H38N4O5
Molecular Weight510.64 g/mol
Exact Mass510.28
IUPAC Name(3R)-1-[2-[(4R)-2,2-dimethyloxan-4-yl]-1,3-dioxoisoindol-4-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide
SMILESCC1(C)C[C@H](N2C(=O)c3cccc(N4CCC[C@@H](C(=O)NCCCN5CCCC5=O)C4)c3C2=O)CCO1
InChIInChI=1S/C28H38N4O5/c1-28(2)17-20(11-16-37-28)32-26(35)21-8-3-9-22(24(21)27(32)36)31-14-4-7-19(18-31)25(34)29-12-6-15-30-13-5-10-23(30)33/h3,8-9,19-20H,4-7,10-18H2,1-2H3,(H,29,34)/t19-,20-/m1/s1
InChIKeyGKYRIJDYVHKSCI-WOJBJXKFSA-N
XLogP2.59
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.64
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2,2-dimethyloxan-4-yl)-4-[3-[4-(2-fluorophenyl)piperazine-1-carbonyl]piperidin-1-yl]isoindole-1,3-dione
CID 45173383
(3R)-1-(2-cyclopropyl-1,3-dioxoisoindol-4-yl)-N-prop-2-enylpiperidine-3-carboxamide
CID 42424487
1-(2-cyclooctyl-1,3-dioxoisoindol-4-yl)-N-prop-2-enylpiperidine-3-carboxamide
CID 118756495
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CID 17217958
(3R)-1-[2-[(3S)-1,1-dioxothiolan-3-yl]-1,3-dioxoisoindol-4-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
CID 125176357
(3R)-1-[1,3-dioxo-2-[[(2R)-oxolan-2-yl]methyl]isoindol-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
CID 124755820
1-(4-chlorobenzoyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide
CID 42906722
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CID 125161822
(3S)-1-[1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindol-4-yl]-N-(2-methylpropyl)piperidine-3-carboxamide
CID 42472503
1-(2-bromophenyl)-5-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrrolidine-3-carboxamide
CID 43066133
(3R)-N-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-1-methylsulfonylpiperidine-3-carboxamide
CID 95118463
1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide
CID 20920517

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-[(4R)-2,2-dimethyloxan-4-yl]-1,3-dioxoisoindol-4-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide?
The IUPAC name of (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) is (3R)-1-[2-[(4R)-2,2-dimethyloxan-4-yl]-1,3-dioxoisoindol-4-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-[2-[(4R)-2,2-dimethyloxan-4-yl]-1,3-dioxoisoindol-4-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide?
The canonical SMILES for (3R)-1-[2-[(4R)-2,2-dimethyloxan-4-yl]-1,3-dioxoisoindol-4-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide is CC1(C)C[C@H](N2C(=O)c3cccc(N4CCC[C@@H](C(=O)NCCCN5CCCC5=O)C4)c3C2=O)CCO1.
What is the InChIKey of (3R)-1-[2-[(4R)-2,2-dimethyloxan-4-yl]-1,3-dioxoisoindol-4-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide?
The InChIKey is GKYRIJDYVHKSCI-WOJBJXKFSA-N. The full InChI is InChI=1S/C28H38N4O5/c1-28(2)17-20(11-16-37-28)32-26(35)21-8-3-9-22(24(21)27(32)36)31-14-4-7-19(18-31)25(34)29-12-6-15-30-13-5-10-23(30)33/h3,8-9,19-20H,4-7,10-18H2,1-2H3,(H,29,34)/t19-,20-/m1/s1.
What are the key properties of (3R)-1-[2-[(4R)-2,2-dimethyloxan-4-yl]-1,3-dioxoisoindol-4-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide?
(3R)-1-[2-[(4R)-2,2-dimethyloxan-4-yl]-1,3-dioxoisoindol-4-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide has a molecular weight of 510.64 g/mol, XLogP of 2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[2-[(4R)-2,2-dimethyloxan-4-yl]-1,3-dioxoisoindol-4-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide is sourced from PubChem (CID 42484936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).