(3S)-1-[1,3-dioxo-2-(pyridin-4-ylmethyl)isoindol-4-yl]-N-[(1S)-1-naphthalen-1-ylethyl]piperidine-3-carboxamide

C32H30N4O3 — CID 42448924

IUPAC(3S)-1-[1,3-dioxo-2-(pyridin-4-ylmethyl)isoindol-4-yl]-N-[(1S)-1-naphthalen-1-ylethyl]piperidine-3-carboxamide
SMILESC[C@H](NC(=O)[C@H]1CCCN(c2cccc3c2C(=O)N(Cc2ccncc2)C3=O)C1)c1cccc2ccccc12
InChIInChI=1S/C32H30N4O3/c1-21(25-11-4-8-23-7-2-3-10-26(23)25)34-30(37)24-9-6-18-35(20-24)28-13-5-12-27-29(28)32(39)36(31(27)38)19-22-14-16-33-17-15-22/h2-5,7-8,10-17,21,24H,6,9,18-20H2,1H3,(H,34,37)/t21-,24-/m0/s1
InChIKeyWZCCWXHSYUIWFL-URXFXBBRSA-N
MW518.62 g/mol
LogP5.12
Rot. Bonds6

About (3S)-1-[1,3-dioxo-2-(pyridin-4-ylmethyl)isoindol-4-yl]-N-[(1S)-1-naphthalen-1-ylethyl]piperidine-3-carboxamide

(3S)-1-[1,3-dioxo-2-(pyridin-4-ylmethyl)isoindol-4-yl]-N-[(1S)-1-naphthalen-1-ylethyl]piperidine-3-carboxamide (PubChem CID 42448924) has the molecular formula C32H30N4O3 and a molecular weight of 518.62 g/mol. Its IUPAC name is (3S)-1-[1,3-dioxo-2-(pyridin-4-ylmethyl)isoindol-4-yl]-N-[(1S)-1-naphthalen-1-ylethyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[1,3-dioxo-2-(pyridin-4-ylmethyl)isoindol-4-yl]-N-[(1S)-1-naphthalen-1-ylethyl]piperidine-3-carboxamide
PubChem CID42448924
Molecular FormulaC32H30N4O3
Molecular Weight518.62 g/mol
Exact Mass518.23
IUPAC Name(3S)-1-[1,3-dioxo-2-(pyridin-4-ylmethyl)isoindol-4-yl]-N-[(1S)-1-naphthalen-1-ylethyl]piperidine-3-carboxamide
SMILESC[C@H](NC(=O)[C@H]1CCCN(c2cccc3c2C(=O)N(Cc2ccncc2)C3=O)C1)c1cccc2ccccc12
InChIInChI=1S/C32H30N4O3/c1-21(25-11-4-8-23-7-2-3-10-26(23)25)34-30(37)24-9-6-18-35(20-24)28-13-5-12-27-29(28)32(39)36(31(27)38)19-22-14-16-33-17-15-22/h2-5,7-8,10-17,21,24H,6,9,18-20H2,1H3,(H,34,37)/t21-,24-/m0/s1
InChIKeyWZCCWXHSYUIWFL-URXFXBBRSA-N
XLogP5.12
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.62
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-[1,3-dioxo-2-(pyridin-4-ylmethyl)isoindol-4-yl]-N-[(1R)-1-naphthalen-1-ylethyl]piperidine-3-carboxamide
CID 42448923
(3R)-N-(2-methylpropyl)-1-[2-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,3-dioxoisoindol-4-yl]piperidine-3-carboxamide
CID 125159338
methyl (2S)-1-[1-[2-[(4-chlorophenyl)methyl]-1,3-dioxoisoindol-4-yl]piperidine-3-carbonyl]pyrrolidine-2-carboxylate
CID 45250226
(3S)-1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
CID 125171739
(3S)-1-[1,3-dioxo-2-(2-pyrazol-1-ylethyl)isoindol-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 26355845
(3R)-1-benzyl-N-[(1R)-1-naphthalen-1-ylethyl]-5-oxopyrrolidine-3-carboxamide
CID 68914192
(3S)-1-benzyl-N-(1-naphthalen-1-ylethyl)-5-oxopyrrolidine-3-carboxamide
CID 174554990
(3S)-1-benzyl-N-[(1R)-1-naphthalen-1-ylethyl]-5-oxopyrrolidine-3-carboxamide
CID 68914467
(3S)-1-[1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindol-4-yl]-N-(2-methylpropyl)piperidine-3-carboxamide
CID 42472503
(3R)-1-[2-(4-methoxyphenyl)-1,3-dioxoisoindol-4-yl]-N-[(1R)-1-(2-methyl-1,3-thiazol-4-yl)ethyl]piperidine-3-carboxamide
CID 51901241
1-[1,3-dioxo-2-(1,3-thiazol-2-ylmethyl)isoindol-4-yl]-N-methyl-N-(1-thiophen-2-ylethyl)piperidine-3-carboxamide
CID 45199213
N-benzyl-1-[1,3-dioxo-2-[1-(1,3-thiazol-2-yl)ethyl]isoindol-4-yl]piperidine-3-carboxamide
CID 45241845

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[1,3-dioxo-2-(pyridin-4-ylmethyl)isoindol-4-yl]-N-[(1S)-1-naphthalen-1-ylethyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[1,3-dioxo-2-(pyridin-4-ylmethyl)isoindol-4-yl]-N-[(1S)-1-naphthalen-1-ylethyl]piperidine-3-carboxamide (CID 42448924) is (3S)-1-[1,3-dioxo-2-(pyridin-4-ylmethyl)isoindol-4-yl]-N-[(1S)-1-naphthalen-1-ylethyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[1,3-dioxo-2-(pyridin-4-ylmethyl)isoindol-4-yl]-N-[(1S)-1-naphthalen-1-ylethyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[1,3-dioxo-2-(pyridin-4-ylmethyl)isoindol-4-yl]-N-[(1S)-1-naphthalen-1-ylethyl]piperidine-3-carboxamide is C[C@H](NC(=O)[C@H]1CCCN(c2cccc3c2C(=O)N(Cc2ccncc2)C3=O)C1)c1cccc2ccccc12.
What is the InChIKey of (3S)-1-[1,3-dioxo-2-(pyridin-4-ylmethyl)isoindol-4-yl]-N-[(1S)-1-naphthalen-1-ylethyl]piperidine-3-carboxamide?
The InChIKey is WZCCWXHSYUIWFL-URXFXBBRSA-N. The full InChI is InChI=1S/C32H30N4O3/c1-21(25-11-4-8-23-7-2-3-10-26(23)25)34-30(37)24-9-6-18-35(20-24)28-13-5-12-27-29(28)32(39)36(31(27)38)19-22-14-16-33-17-15-22/h2-5,7-8,10-17,21,24H,6,9,18-20H2,1H3,(H,34,37)/t21-,24-/m0/s1.
What are the key properties of (3S)-1-[1,3-dioxo-2-(pyridin-4-ylmethyl)isoindol-4-yl]-N-[(1S)-1-naphthalen-1-ylethyl]piperidine-3-carboxamide?
(3S)-1-[1,3-dioxo-2-(pyridin-4-ylmethyl)isoindol-4-yl]-N-[(1S)-1-naphthalen-1-ylethyl]piperidine-3-carboxamide has a molecular weight of 518.62 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[1,3-dioxo-2-(pyridin-4-ylmethyl)isoindol-4-yl]-N-[(1S)-1-naphthalen-1-ylethyl]piperidine-3-carboxamide is sourced from PubChem (CID 42448924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).