1,3-dihydroisoindol-2-yl-[2-[1-(1,3-dimethyl-4-nitropyrazole-5-carbonyl)piperidin-4-yl]-6-methyl-3-pyridinyl]methanone

C26H28N6O4 — CID 3803159

IUPAC1,3-dihydroisoindol-2-yl-[2-[1-(1,3-dimethyl-4-nitropyrazole-5-carbonyl)piperidin-4-yl]-6-methyl-3-pyridinyl]methanone
SMILESCc1ccc(C(=O)N2Cc3ccccc3C2)c(C2CCN(C(=O)c3c([N+](=O)[O-])c(C)nn3C)CC2)n1
InChIInChI=1S/C26H28N6O4/c1-16-8-9-21(25(33)31-14-19-6-4-5-7-20(19)15-31)22(27-16)18-10-12-30(13-11-18)26(34)24-23(32(35)36)17(2)28-29(24)3/h4-9,18H,10-15H2,1-3H3
InChIKeyJFZJWZGCBAJIFK-UHFFFAOYSA-N
MW488.55 g/mol
LogP3.52
Rot. Bonds4

About 1,3-dihydroisoindol-2-yl-[2-[1-(1,3-dimethyl-4-nitropyrazole-5-carbonyl)piperidin-4-yl]-6-methyl-3-pyridinyl]methanone

1,3-dihydroisoindol-2-yl-[2-[1-(1,3-dimethyl-4-nitropyrazole-5-carbonyl)piperidin-4-yl]-6-methyl-3-pyridinyl]methanone (PubChem CID 3803159) has the molecular formula C26H28N6O4 and a molecular weight of 488.55 g/mol. Its IUPAC name is 1,3-dihydroisoindol-2-yl-[2-[1-(1,3-dimethyl-4-nitropyrazole-5-carbonyl)piperidin-4-yl]-6-methyl-3-pyridinyl]methanone.

Molecular Properties

Compound Name1,3-dihydroisoindol-2-yl-[2-[1-(1,3-dimethyl-4-nitropyrazole-5-carbonyl)piperidin-4-yl]-6-methyl-3-pyridinyl]methanone
PubChem CID3803159
Molecular FormulaC26H28N6O4
Molecular Weight488.55 g/mol
Exact Mass488.22
IUPAC Name1,3-dihydroisoindol-2-yl-[2-[1-(1,3-dimethyl-4-nitropyrazole-5-carbonyl)piperidin-4-yl]-6-methyl-3-pyridinyl]methanone
SMILESCc1ccc(C(=O)N2Cc3ccccc3C2)c(C2CCN(C(=O)c3c([N+](=O)[O-])c(C)nn3C)CC2)n1
InChIInChI=1S/C26H28N6O4/c1-16-8-9-21(25(33)31-14-19-6-4-5-7-20(19)15-31)22(27-16)18-10-12-30(13-11-18)26(34)24-23(32(35)36)17(2)28-29(24)3/h4-9,18H,10-15H2,1-3H3
InChIKeyJFZJWZGCBAJIFK-UHFFFAOYSA-N
XLogP3.52
TPSA114.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.55
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[4-[3-(1,3-dihydroisoindole-2-carbonyl)-6-methyl-2-pyridinyl]piperidine-1-carbonyl]-1H-quinoxalin-2-one
CID 5018476
4-[3-(1,3-dihydroisoindole-2-carbonyl)-6-methyl-2-pyridinyl]-N-(4-methylsulfanylphenyl)piperidine-1-carboxamide
CID 5196870
[4-[6-methyl-3-(4-methylpiperidine-1-carbonyl)-2-pyridinyl]piperidin-1-yl]-(4-nitrophenyl)methanone
CID 42852080
4-[4-[3-(1,3-dihydroisoindole-2-carbonyl)-6-methyl-2-pyridinyl]piperidin-1-yl]-N',N'-dimethyl-4-oxobutanehydrazide
CID 3821130
1,3-benzothiazol-6-yl-[4-[3-(1,3-dihydroisoindole-2-carbonyl)-6-methyl-2-pyridinyl]piperidin-1-yl]methanone
CID 3818216
4-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-methyl-2-pyridinyl]-N-ethylpiperidine-1-carboxamide
CID 46044922
3-(1,3-benzodioxol-5-yl)-1-[4-[3-(1,3-dihydroisoindole-2-carbonyl)-6-methyl-2-pyridinyl]piperidin-1-yl]propan-1-one
CID 3254231
(1,3-dimethyl-4-nitropyrazol-5-yl)-piperidin-1-ylmethanone
CID 20549924
(1,3-dimethyl-4-nitropyrazol-5-yl)-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19479029
3,6-dihydro-2H-pyridin-1-yl-[6-methyl-2-[1-(5-nitrothiophene-3-carbonyl)piperidin-4-yl]-3-pyridinyl]methanone
CID 3822950
(2-fluoro-4-nitrophenyl)-[4-[6-methyl-3-(1,3-thiazolidine-3-carbonyl)-2-pyridinyl]piperidin-1-yl]methanone
CID 4999895
(4-methylphenyl)-[4-[6-methyl-3-(pyrrolidine-1-carbonyl)-2-pyridinyl]piperidin-1-yl]methanone
CID 46044756

Frequently Asked Questions

What is the IUPAC name of 1,3-dihydroisoindol-2-yl-[2-[1-(1,3-dimethyl-4-nitropyrazole-5-carbonyl)piperidin-4-yl]-6-methyl-3-pyridinyl]methanone?
The IUPAC name of 1,3-dihydroisoindol-2-yl-[2-[1-(1,3-dimethyl-4-nitropyrazole-5-carbonyl)piperidin-4-yl]-6-methyl-3-pyridinyl]methanone (CID 3803159) is 1,3-dihydroisoindol-2-yl-[2-[1-(1,3-dimethyl-4-nitropyrazole-5-carbonyl)piperidin-4-yl]-6-methyl-3-pyridinyl]methanone.
What is the SMILES notation for 1,3-dihydroisoindol-2-yl-[2-[1-(1,3-dimethyl-4-nitropyrazole-5-carbonyl)piperidin-4-yl]-6-methyl-3-pyridinyl]methanone?
The canonical SMILES for 1,3-dihydroisoindol-2-yl-[2-[1-(1,3-dimethyl-4-nitropyrazole-5-carbonyl)piperidin-4-yl]-6-methyl-3-pyridinyl]methanone is Cc1ccc(C(=O)N2Cc3ccccc3C2)c(C2CCN(C(=O)c3c([N+](=O)[O-])c(C)nn3C)CC2)n1.
What is the InChIKey of 1,3-dihydroisoindol-2-yl-[2-[1-(1,3-dimethyl-4-nitropyrazole-5-carbonyl)piperidin-4-yl]-6-methyl-3-pyridinyl]methanone?
The InChIKey is JFZJWZGCBAJIFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O4/c1-16-8-9-21(25(33)31-14-19-6-4-5-7-20(19)15-31)22(27-16)18-10-12-30(13-11-18)26(34)24-23(32(35)36)17(2)28-29(24)3/h4-9,18H,10-15H2,1-3H3.
What are the key properties of 1,3-dihydroisoindol-2-yl-[2-[1-(1,3-dimethyl-4-nitropyrazole-5-carbonyl)piperidin-4-yl]-6-methyl-3-pyridinyl]methanone?
1,3-dihydroisoindol-2-yl-[2-[1-(1,3-dimethyl-4-nitropyrazole-5-carbonyl)piperidin-4-yl]-6-methyl-3-pyridinyl]methanone has a molecular weight of 488.55 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihydroisoindol-2-yl-[2-[1-(1,3-dimethyl-4-nitropyrazole-5-carbonyl)piperidin-4-yl]-6-methyl-3-pyridinyl]methanone is sourced from PubChem (CID 3803159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).