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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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).