(2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pentanamide

C22H27N5O3 — CID 98273936

IUPAC(2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pentanamide
SMILESCC(C)C[C@H](C(=O)NCCc1nnc2ccccn12)N1C(=O)[C@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C22H27N5O3/c1-14(2)13-17(27-21(29)15-7-3-4-8-16(15)22(27)30)20(28)23-11-10-19-25-24-18-9-5-6-12-26(18)19/h3-6,9,12,14-17H,7-8,10-11,13H2,1-2H3,(H,23,28)/t15-,16+,17-/m1/s1
InChIKeyPJFJQQDCVTUZFX-IXDOHACOSA-N
MW409.49 g/mol
LogP1.75
Rot. Bonds7

About (2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pentanamide

(2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pentanamide (PubChem CID 98273936) has the molecular formula C22H27N5O3 and a molecular weight of 409.49 g/mol. Its IUPAC name is (2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pentanamide.

Molecular Properties

Compound Name(2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pentanamide
PubChem CID98273936
Molecular FormulaC22H27N5O3
Molecular Weight409.49 g/mol
Exact Mass409.21
IUPAC Name(2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pentanamide
SMILESCC(C)C[C@H](C(=O)NCCc1nnc2ccccn12)N1C(=O)[C@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C22H27N5O3/c1-14(2)13-17(27-21(29)15-7-3-4-8-16(15)22(27)30)20(28)23-11-10-19-25-24-18-9-5-6-12-26(18)19/h3-6,9,12,14-17H,7-8,10-11,13H2,1-2H3,(H,23,28)/t15-,16+,17-/m1/s1
InChIKeyPJFJQQDCVTUZFX-IXDOHACOSA-N
XLogP1.75
TPSA96.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 51.75
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-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-[(2-methylphenyl)methyl]pentanamide
CID 78788562
2-(methylamino)-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]propanamide
CID 62638996
3-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide
CID 24629916
(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methyl-N-(4-methylpentyl)pentanamide
CID 32613771
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-(2-oxobutyl)pentanamide
CID 75395632
3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)propanamide
CID 9440861
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-pyridin-2-ylpentanamide
CID 46651712
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-(pyridin-3-ylmethyl)pentanamide
CID 43002459
(2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methyl-N-[(4-methylphenyl)methyl]pentanamide
CID 98401781
(2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-cyclopentyl-4-methylpentanamide
CID 51547706
(2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-4-methylpentanamide
CID 51513658
4-methylsulfanyl-2-pyrrol-1-yl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide
CID 121238820

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pentanamide?
The IUPAC name of (2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pentanamide (CID 98273936) is (2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pentanamide.
What is the SMILES notation for (2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pentanamide?
The canonical SMILES for (2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pentanamide is CC(C)C[C@H](C(=O)NCCc1nnc2ccccn12)N1C(=O)[C@H]2CC=CC[C@H]2C1=O.
What is the InChIKey of (2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pentanamide?
The InChIKey is PJFJQQDCVTUZFX-IXDOHACOSA-N. The full InChI is InChI=1S/C22H27N5O3/c1-14(2)13-17(27-21(29)15-7-3-4-8-16(15)22(27)30)20(28)23-11-10-19-25-24-18-9-5-6-12-26(18)19/h3-6,9,12,14-17H,7-8,10-11,13H2,1-2H3,(H,23,28)/t15-,16+,17-/m1/s1.
What are the key properties of (2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pentanamide?
(2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pentanamide has a molecular weight of 409.49 g/mol, XLogP of 1.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pentanamide is sourced from PubChem (CID 98273936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).