(3aS,7aS)-2-[(2R)-4-methyl-1-oxo-1-[(3S)-3-(triazol-1-ylmethyl)piperidin-1-yl]pentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C22H31N5O3 — CID 98794285

IUPAC(3aS,7aS)-2-[(2R)-4-methyl-1-oxo-1-[(3S)-3-(triazol-1-ylmethyl)piperidin-1-yl]pentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC(C)C[C@H](C(=O)N1CCC[C@H](Cn2ccnn2)C1)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O
InChIInChI=1S/C22H31N5O3/c1-15(2)12-19(27-20(28)17-7-3-4-8-18(17)21(27)29)22(30)25-10-5-6-16(13-25)14-26-11-9-23-24-26/h3-4,9,11,15-19H,5-8,10,12-14H2,1-2H3/t16-,17-,18-,19+/m0/s1
InChIKeyLSWJSSYOKCVNPE-CADBVGFASA-N
MW413.52 g/mol
LogP1.88
Rot. Bonds6

About (3aS,7aS)-2-[(2R)-4-methyl-1-oxo-1-[(3S)-3-(triazol-1-ylmethyl)piperidin-1-yl]pentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aS,7aS)-2-[(2R)-4-methyl-1-oxo-1-[(3S)-3-(triazol-1-ylmethyl)piperidin-1-yl]pentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 98794285) has the molecular formula C22H31N5O3 and a molecular weight of 413.52 g/mol. Its IUPAC name is (3aS,7aS)-2-[(2R)-4-methyl-1-oxo-1-[(3S)-3-(triazol-1-ylmethyl)piperidin-1-yl]pentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,7aS)-2-[(2R)-4-methyl-1-oxo-1-[(3S)-3-(triazol-1-ylmethyl)piperidin-1-yl]pentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID98794285
Molecular FormulaC22H31N5O3
Molecular Weight413.52 g/mol
Exact Mass413.24
IUPAC Name(3aS,7aS)-2-[(2R)-4-methyl-1-oxo-1-[(3S)-3-(triazol-1-ylmethyl)piperidin-1-yl]pentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC(C)C[C@H](C(=O)N1CCC[C@H](Cn2ccnn2)C1)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O
InChIInChI=1S/C22H31N5O3/c1-15(2)12-19(27-20(28)17-7-3-4-8-18(17)21(27)29)22(30)25-10-5-6-16(13-25)14-26-11-9-23-24-26/h3-4,9,11,15-19H,5-8,10,12-14H2,1-2H3/t16-,17-,18-,19+/m0/s1
InChIKeyLSWJSSYOKCVNPE-CADBVGFASA-N
XLogP1.88
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 51.88
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'}

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Related Compounds

(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-[1-(4-hydroxypiperidin-1-yl)-4-methyl-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 78802541
(3aR,7aS)-2-[(2R)-4-methyl-1-(4-methylpiperidin-1-yl)-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 98511878
3-amino-1-[3-(triazol-1-ylmethyl)piperidin-1-yl]butan-1-one;hydrochloride
CID 120873415
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
5-methyl-5-[3-(triazol-1-ylmethyl)piperidine-1-carbonyl]piperidin-2-one
CID 167786993
(2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(cyclobutylmethyl)-4-methylpentanamide
CID 51649738
(3S)-N-(2-methyl-3-methylsulfanylphenyl)-3-(triazol-1-ylmethyl)piperidine-1-carboxamide
CID 125136403
2-[1-[4-(4-fluorobenzoyl)piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 46570587
N-[[(3S)-1-(2-methylpropanoyl)piperidin-3-yl]methyl]-2-(triazol-1-yl)acetamide
CID 126453543
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
(2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-cyclopentyl-4-methylpentanamide
CID 51547706

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2-[(2R)-4-methyl-1-oxo-1-[(3S)-3-(triazol-1-ylmethyl)piperidin-1-yl]pentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,7aS)-2-[(2R)-4-methyl-1-oxo-1-[(3S)-3-(triazol-1-ylmethyl)piperidin-1-yl]pentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 98794285) is (3aS,7aS)-2-[(2R)-4-methyl-1-oxo-1-[(3S)-3-(triazol-1-ylmethyl)piperidin-1-yl]pentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,7aS)-2-[(2R)-4-methyl-1-oxo-1-[(3S)-3-(triazol-1-ylmethyl)piperidin-1-yl]pentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,7aS)-2-[(2R)-4-methyl-1-oxo-1-[(3S)-3-(triazol-1-ylmethyl)piperidin-1-yl]pentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CC(C)C[C@H](C(=O)N1CCC[C@H](Cn2ccnn2)C1)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O.
What is the InChIKey of (3aS,7aS)-2-[(2R)-4-methyl-1-oxo-1-[(3S)-3-(triazol-1-ylmethyl)piperidin-1-yl]pentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is LSWJSSYOKCVNPE-CADBVGFASA-N. The full InChI is InChI=1S/C22H31N5O3/c1-15(2)12-19(27-20(28)17-7-3-4-8-18(17)21(27)29)22(30)25-10-5-6-16(13-25)14-26-11-9-23-24-26/h3-4,9,11,15-19H,5-8,10,12-14H2,1-2H3/t16-,17-,18-,19+/m0/s1.
What are the key properties of (3aS,7aS)-2-[(2R)-4-methyl-1-oxo-1-[(3S)-3-(triazol-1-ylmethyl)piperidin-1-yl]pentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,7aS)-2-[(2R)-4-methyl-1-oxo-1-[(3S)-3-(triazol-1-ylmethyl)piperidin-1-yl]pentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 413.52 g/mol, XLogP of 1.88, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2-[(2R)-4-methyl-1-oxo-1-[(3S)-3-(triazol-1-ylmethyl)piperidin-1-yl]pentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 98794285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).