1-[5-[6-(2-cyclopropyl-3,4-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxetan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone

C26H34N6O2 — CID 139398511

IUPAC1-[5-[6-(2-cyclopropyl-3,4-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxetan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
SMILES[H]/N=C(\C1=C(NC2COC2)CCN(C(C)=O)C1)N1CCCc2cc(C3C=NN(C4CC4)C3)ccc21
InChIInChI=1S/C26H34N6O2/c1-17(33)30-10-8-24(29-21-15-34-16-21)23(14-30)26(27)31-9-2-3-19-11-18(4-7-25(19)31)20-12-28-32(13-20)22-5-6-22/h4,7,11-12,20-22,27,29H,2-3,5-6,8-10,13-16H2,1H3/b27-26+
InChIKeyDIABXPCGMLGSLK-CYYJNZCTSA-N
MW462.60 g/mol
LogP2.46
Rot. Bonds5

About 1-[5-[6-(2-cyclopropyl-3,4-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxetan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone

1-[5-[6-(2-cyclopropyl-3,4-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxetan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone (PubChem CID 139398511) has the molecular formula C26H34N6O2 and a molecular weight of 462.60 g/mol. Its IUPAC name is 1-[5-[6-(2-cyclopropyl-3,4-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxetan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone.

Molecular Properties

Compound Name1-[5-[6-(2-cyclopropyl-3,4-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxetan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
PubChem CID139398511
Molecular FormulaC26H34N6O2
Molecular Weight462.60 g/mol
Exact Mass462.27
IUPAC Name1-[5-[6-(2-cyclopropyl-3,4-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxetan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
SMILES[H]/N=C(\C1=C(NC2COC2)CCN(C(C)=O)C1)N1CCCc2cc(C3C=NN(C4CC4)C3)ccc21
InChIInChI=1S/C26H34N6O2/c1-17(33)30-10-8-24(29-21-15-34-16-21)23(14-30)26(27)31-9-2-3-19-11-18(4-7-25(19)31)20-12-28-32(13-20)22-5-6-22/h4,7,11-12,20-22,27,29H,2-3,5-6,8-10,13-16H2,1H3/b27-26+
InChIKeyDIABXPCGMLGSLK-CYYJNZCTSA-N
XLogP2.46
TPSA84.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.60
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[6-(2-cyclopropyl-3,4-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxetan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The IUPAC name of 1-[5-[6-(2-cyclopropyl-3,4-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxetan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone (CID 139398511) is 1-[5-[6-(2-cyclopropyl-3,4-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxetan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone.
What is the SMILES notation for 1-[5-[6-(2-cyclopropyl-3,4-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxetan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The canonical SMILES for 1-[5-[6-(2-cyclopropyl-3,4-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxetan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone is [H]/N=C(\C1=C(NC2COC2)CCN(C(C)=O)C1)N1CCCc2cc(C3C=NN(C4CC4)C3)ccc21.
What is the InChIKey of 1-[5-[6-(2-cyclopropyl-3,4-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxetan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The InChIKey is DIABXPCGMLGSLK-CYYJNZCTSA-N. The full InChI is InChI=1S/C26H34N6O2/c1-17(33)30-10-8-24(29-21-15-34-16-21)23(14-30)26(27)31-9-2-3-19-11-18(4-7-25(19)31)20-12-28-32(13-20)22-5-6-22/h4,7,11-12,20-22,27,29H,2-3,5-6,8-10,13-16H2,1H3/b27-26+.
What are the key properties of 1-[5-[6-(2-cyclopropyl-3,4-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxetan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
1-[5-[6-(2-cyclopropyl-3,4-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxetan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone has a molecular weight of 462.60 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[6-(2-cyclopropyl-3,4-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxetan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone is sourced from PubChem (CID 139398511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).