2-[4-[(2R)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoyl]piperazin-1-yl]pyridine-4-carbonitrile

C24H29N5O3 — CID 98273921

IUPAC2-[4-[(2R)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoyl]piperazin-1-yl]pyridine-4-carbonitrile
SMILESCC(C)C[C@H](C(=O)N1CCN(c2cc(C#N)ccn2)CC1)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O
InChIInChI=1S/C24H29N5O3/c1-16(2)13-20(29-22(30)18-5-3-4-6-19(18)23(29)31)24(32)28-11-9-27(10-12-28)21-14-17(15-25)7-8-26-21/h3-4,7-8,14,16,18-20H,5-6,9-13H2,1-2H3/t18-,19-,20+/m0/s1
InChIKeySVQFZJWADQLRTK-SLFFLAALSA-N
MW435.53 g/mol
LogP1.97
Rot. Bonds5

About 2-[4-[(2R)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoyl]piperazin-1-yl]pyridine-4-carbonitrile

2-[4-[(2R)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoyl]piperazin-1-yl]pyridine-4-carbonitrile (PubChem CID 98273921) has the molecular formula C24H29N5O3 and a molecular weight of 435.53 g/mol. Its IUPAC name is 2-[4-[(2R)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoyl]piperazin-1-yl]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[4-[(2R)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoyl]piperazin-1-yl]pyridine-4-carbonitrile
PubChem CID98273921
Molecular FormulaC24H29N5O3
Molecular Weight435.53 g/mol
Exact Mass435.23
IUPAC Name2-[4-[(2R)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoyl]piperazin-1-yl]pyridine-4-carbonitrile
SMILESCC(C)C[C@H](C(=O)N1CCN(c2cc(C#N)ccn2)CC1)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O
InChIInChI=1S/C24H29N5O3/c1-16(2)13-20(29-22(30)18-5-3-4-6-19(18)23(29)31)24(32)28-11-9-27(10-12-28)21-14-17(15-25)7-8-26-21/h3-4,7-8,14,16,18-20H,5-6,9-13H2,1-2H3/t18-,19-,20+/m0/s1
InChIKeySVQFZJWADQLRTK-SLFFLAALSA-N
XLogP1.97
TPSA97.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 51.97
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'}

Analyze 2-[4-[(2R)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoyl]piperazin-1-yl]pyridine-4-carbonitrile with MolForge

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Related Compounds

(3aS,7aR)-2-[(2R)-1-(azetidin-1-yl)-4-methyl-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 98244508
2-(4-acetylpiperazin-1-yl)pyridine-4-carbonitrile
CID 24710920
2-[1-(4-hydroxypiperidin-1-yl)-4-methyl-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 78802541
2-[1-[4-(4-fluorobenzoyl)piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 46570587
2-[4-methyl-1-oxo-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]pentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 55441933
2-[4-[3-(4-propan-2-ylphenyl)propanoyl]piperazin-1-yl]pyridine-4-carbonitrile
CID 55793953
4-(4-cyano-2-pyridinyl)-N-[1-(2-ethylbutanoyl)piperidin-4-yl]piperazine-1-carboxamide
CID 55909740
2-[1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 43017395
2-[4-methyl-1-oxo-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 24515380
(3aR,7aR)-2-[(2R)-4-methyl-1-[(3S)-3-methylpiperidin-1-yl]-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 124729210
2-[4-[(1S,2R)-2-ethoxycyclopropanecarbonyl]piperazin-1-yl]pyridine-4-carbonitrile
CID 95573247
4-(4-cyano-2-pyridinyl)-N-[[(1R,2S)-2-methylcyclopropyl]methyl]piperazine-1-carboxamide
CID 94125172

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2R)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoyl]piperazin-1-yl]pyridine-4-carbonitrile?
The IUPAC name of 2-[4-[(2R)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoyl]piperazin-1-yl]pyridine-4-carbonitrile (CID 98273921) is 2-[4-[(2R)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoyl]piperazin-1-yl]pyridine-4-carbonitrile.
What is the SMILES notation for 2-[4-[(2R)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoyl]piperazin-1-yl]pyridine-4-carbonitrile?
The canonical SMILES for 2-[4-[(2R)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoyl]piperazin-1-yl]pyridine-4-carbonitrile is CC(C)C[C@H](C(=O)N1CCN(c2cc(C#N)ccn2)CC1)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O.
What is the InChIKey of 2-[4-[(2R)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoyl]piperazin-1-yl]pyridine-4-carbonitrile?
The InChIKey is SVQFZJWADQLRTK-SLFFLAALSA-N. The full InChI is InChI=1S/C24H29N5O3/c1-16(2)13-20(29-22(30)18-5-3-4-6-19(18)23(29)31)24(32)28-11-9-27(10-12-28)21-14-17(15-25)7-8-26-21/h3-4,7-8,14,16,18-20H,5-6,9-13H2,1-2H3/t18-,19-,20+/m0/s1.
What are the key properties of 2-[4-[(2R)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoyl]piperazin-1-yl]pyridine-4-carbonitrile?
2-[4-[(2R)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoyl]piperazin-1-yl]pyridine-4-carbonitrile has a molecular weight of 435.53 g/mol, XLogP of 1.97, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2R)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoyl]piperazin-1-yl]pyridine-4-carbonitrile is sourced from PubChem (CID 98273921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).