1-[(2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoyl]-N-(1,3-benzodioxol-5-yl)piperidine-4-carboxamide

C27H33N3O6 — CID 129420019

IUPAC1-[(2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoyl]-N-(1,3-benzodioxol-5-yl)piperidine-4-carboxamide
SMILESCC(C)C[C@H](C(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1)N1C(=O)[C@@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C27H33N3O6/c1-16(2)13-21(30-25(32)19-5-3-4-6-20(19)26(30)33)27(34)29-11-9-17(10-12-29)24(31)28-18-7-8-22-23(14-18)36-15-35-22/h3-4,7-8,14,16-17,19-21H,5-6,9-13,15H2,1-2H3,(H,28,31)/t19-,20-,21-/m1/s1
InChIKeyPMKLVQXYRMQLLJ-NJDAHSKKSA-N
MW495.58 g/mol
LogP2.96
Rot. Bonds6

About 1-[(2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoyl]-N-(1,3-benzodioxol-5-yl)piperidine-4-carboxamide

1-[(2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoyl]-N-(1,3-benzodioxol-5-yl)piperidine-4-carboxamide (PubChem CID 129420019) has the molecular formula C27H33N3O6 and a molecular weight of 495.58 g/mol. Its IUPAC name is 1-[(2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoyl]-N-(1,3-benzodioxol-5-yl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoyl]-N-(1,3-benzodioxol-5-yl)piperidine-4-carboxamide
PubChem CID129420019
Molecular FormulaC27H33N3O6
Molecular Weight495.58 g/mol
Exact Mass495.24
IUPAC Name1-[(2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoyl]-N-(1,3-benzodioxol-5-yl)piperidine-4-carboxamide
SMILESCC(C)C[C@H](C(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1)N1C(=O)[C@@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C27H33N3O6/c1-16(2)13-21(30-25(32)19-5-3-4-6-20(19)26(30)33)27(34)29-11-9-17(10-12-29)24(31)28-18-7-8-22-23(14-18)36-15-35-22/h3-4,7-8,14,16-17,19-21H,5-6,9-13,15H2,1-2H3,(H,28,31)/t19-,20-,21-/m1/s1
InChIKeyPMKLVQXYRMQLLJ-NJDAHSKKSA-N
XLogP2.96
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 52.96
H-Bond Donors ≤ 51
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

[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoate
CID 98273955
2-[1-(4-hydroxypiperidin-1-yl)-4-methyl-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 78802541
4-N-(1,3-benzodioxol-5-yl)-1-N-ethyl-1-N-propan-2-ylpiperidine-1,4-dicarboxamide
CID 166188583
N-(1,3-benzodioxol-5-yl)-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide
CID 17224462
N-(1,3-benzodioxol-5-yl)-1-[2-(1-cyclopropyltetrazol-5-yl)sulfanylpropanoyl]piperidine-4-carboxamide
CID 55974511
1-[(2R)-2-(4-acetylphenoxy)propanoyl]-N-(1,3-benzodioxol-5-yl)piperidine-4-carboxamide
CID 41410637
(2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methyl-N-[1-(2-methylpropanoyl)piperidin-4-yl]pentanamide
CID 97311262
3-[4-(1,3-benzodioxol-5-ylcarbamoyl)piperidin-1-yl]-2,2-dimethyl-3-oxopropanoic acid
CID 146134401
(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
N-(1,3-benzodioxol-5-yl)-1-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]piperidine-4-carboxamide
CID 41411139
N-(1,3-benzodioxol-5-yl)-1-[2-(2,3,4,5,6-pentafluorophenyl)acetyl]piperidine-4-carboxamide
CID 16575048
N-(1,3-benzodioxol-5-yl)-1-[1-(3,5-difluorophenyl)ethyl]piperidine-4-carboxamide
CID 167799507

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoyl]-N-(1,3-benzodioxol-5-yl)piperidine-4-carboxamide?
The IUPAC name of 1-[(2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoyl]-N-(1,3-benzodioxol-5-yl)piperidine-4-carboxamide (CID 129420019) is 1-[(2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoyl]-N-(1,3-benzodioxol-5-yl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[(2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoyl]-N-(1,3-benzodioxol-5-yl)piperidine-4-carboxamide?
The canonical SMILES for 1-[(2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoyl]-N-(1,3-benzodioxol-5-yl)piperidine-4-carboxamide is CC(C)C[C@H](C(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1)N1C(=O)[C@@H]2CC=CC[C@H]2C1=O.
What is the InChIKey of 1-[(2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoyl]-N-(1,3-benzodioxol-5-yl)piperidine-4-carboxamide?
The InChIKey is PMKLVQXYRMQLLJ-NJDAHSKKSA-N. The full InChI is InChI=1S/C27H33N3O6/c1-16(2)13-21(30-25(32)19-5-3-4-6-20(19)26(30)33)27(34)29-11-9-17(10-12-29)24(31)28-18-7-8-22-23(14-18)36-15-35-22/h3-4,7-8,14,16-17,19-21H,5-6,9-13,15H2,1-2H3,(H,28,31)/t19-,20-,21-/m1/s1.
What are the key properties of 1-[(2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoyl]-N-(1,3-benzodioxol-5-yl)piperidine-4-carboxamide?
1-[(2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoyl]-N-(1,3-benzodioxol-5-yl)piperidine-4-carboxamide has a molecular weight of 495.58 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoyl]-N-(1,3-benzodioxol-5-yl)piperidine-4-carboxamide is sourced from PubChem (CID 129420019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).