1-[5-[6-(2-methyl-3,4-dihydropyrazol-4-yl)-3,4,5,6-tetrahydro-2H-quinoline-1-carboximidoyl]-4-[(1-methylpyrrolidin-3-yl)amino]-3,6-dihydro-2H-pyridin-1-yl]ethanone

C26H39N7O — CID 139398233

IUPAC1-[5-[6-(2-methyl-3,4-dihydropyrazol-4-yl)-3,4,5,6-tetrahydro-2H-quinoline-1-carboximidoyl]-4-[(1-methylpyrrolidin-3-yl)amino]-3,6-dihydro-2H-pyridin-1-yl]ethanone
SMILES[H]/N=C(\C1=C(NC2CCN(C)C2)CCN(C(C)=O)C1)N1CCCC2=C1C=CC(C1C=NN(C)C1)C2
InChIInChI=1S/C26H39N7O/c1-18(34)32-12-9-24(29-22-8-11-30(2)16-22)23(17-32)26(27)33-10-4-5-20-13-19(6-7-25(20)33)21-14-28-31(3)15-21/h6-7,14,19,21-22,27,29H,4-5,8-13,15-17H2,1-3H3/b27-26+
InChIKeyRPCRDAHGSRNVCP-CYYJNZCTSA-N
MW465.65 g/mol
LogP2.24
Rot. Bonds4

About 1-[5-[6-(2-methyl-3,4-dihydropyrazol-4-yl)-3,4,5,6-tetrahydro-2H-quinoline-1-carboximidoyl]-4-[(1-methylpyrrolidin-3-yl)amino]-3,6-dihydro-2H-pyridin-1-yl]ethanone

1-[5-[6-(2-methyl-3,4-dihydropyrazol-4-yl)-3,4,5,6-tetrahydro-2H-quinoline-1-carboximidoyl]-4-[(1-methylpyrrolidin-3-yl)amino]-3,6-dihydro-2H-pyridin-1-yl]ethanone (PubChem CID 139398233) has the molecular formula C26H39N7O and a molecular weight of 465.65 g/mol. Its IUPAC name is 1-[5-[6-(2-methyl-3,4-dihydropyrazol-4-yl)-3,4,5,6-tetrahydro-2H-quinoline-1-carboximidoyl]-4-[(1-methylpyrrolidin-3-yl)amino]-3,6-dihydro-2H-pyridin-1-yl]ethanone.

Molecular Properties

Compound Name1-[5-[6-(2-methyl-3,4-dihydropyrazol-4-yl)-3,4,5,6-tetrahydro-2H-quinoline-1-carboximidoyl]-4-[(1-methylpyrrolidin-3-yl)amino]-3,6-dihydro-2H-pyridin-1-yl]ethanone
PubChem CID139398233
Molecular FormulaC26H39N7O
Molecular Weight465.65 g/mol
Exact Mass465.32
IUPAC Name1-[5-[6-(2-methyl-3,4-dihydropyrazol-4-yl)-3,4,5,6-tetrahydro-2H-quinoline-1-carboximidoyl]-4-[(1-methylpyrrolidin-3-yl)amino]-3,6-dihydro-2H-pyridin-1-yl]ethanone
SMILES[H]/N=C(\C1=C(NC2CCN(C)C2)CCN(C(C)=O)C1)N1CCCC2=C1C=CC(C1C=NN(C)C1)C2
InChIInChI=1S/C26H39N7O/c1-18(34)32-12-9-24(29-22-8-11-30(2)16-22)23(17-32)26(27)33-10-4-5-20-13-19(6-7-25(20)33)21-14-28-31(3)15-21/h6-7,14,19,21-22,27,29H,4-5,8-13,15-17H2,1-3H3/b27-26+
InChIKeyRPCRDAHGSRNVCP-CYYJNZCTSA-N
XLogP2.24
TPSA78.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.65
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-methyl-3,4-dihydropyrazol-4-yl)-3,4,5,6-tetrahydro-2H-quinoline-1-carboximidoyl]-4-[(1-methylpyrrolidin-3-yl)amino]-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The IUPAC name of 1-[5-[6-(2-methyl-3,4-dihydropyrazol-4-yl)-3,4,5,6-tetrahydro-2H-quinoline-1-carboximidoyl]-4-[(1-methylpyrrolidin-3-yl)amino]-3,6-dihydro-2H-pyridin-1-yl]ethanone (CID 139398233) is 1-[5-[6-(2-methyl-3,4-dihydropyrazol-4-yl)-3,4,5,6-tetrahydro-2H-quinoline-1-carboximidoyl]-4-[(1-methylpyrrolidin-3-yl)amino]-3,6-dihydro-2H-pyridin-1-yl]ethanone.
What is the SMILES notation for 1-[5-[6-(2-methyl-3,4-dihydropyrazol-4-yl)-3,4,5,6-tetrahydro-2H-quinoline-1-carboximidoyl]-4-[(1-methylpyrrolidin-3-yl)amino]-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The canonical SMILES for 1-[5-[6-(2-methyl-3,4-dihydropyrazol-4-yl)-3,4,5,6-tetrahydro-2H-quinoline-1-carboximidoyl]-4-[(1-methylpyrrolidin-3-yl)amino]-3,6-dihydro-2H-pyridin-1-yl]ethanone is [H]/N=C(\C1=C(NC2CCN(C)C2)CCN(C(C)=O)C1)N1CCCC2=C1C=CC(C1C=NN(C)C1)C2.
What is the InChIKey of 1-[5-[6-(2-methyl-3,4-dihydropyrazol-4-yl)-3,4,5,6-tetrahydro-2H-quinoline-1-carboximidoyl]-4-[(1-methylpyrrolidin-3-yl)amino]-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The InChIKey is RPCRDAHGSRNVCP-CYYJNZCTSA-N. The full InChI is InChI=1S/C26H39N7O/c1-18(34)32-12-9-24(29-22-8-11-30(2)16-22)23(17-32)26(27)33-10-4-5-20-13-19(6-7-25(20)33)21-14-28-31(3)15-21/h6-7,14,19,21-22,27,29H,4-5,8-13,15-17H2,1-3H3/b27-26+.
What are the key properties of 1-[5-[6-(2-methyl-3,4-dihydropyrazol-4-yl)-3,4,5,6-tetrahydro-2H-quinoline-1-carboximidoyl]-4-[(1-methylpyrrolidin-3-yl)amino]-3,6-dihydro-2H-pyridin-1-yl]ethanone?
1-[5-[6-(2-methyl-3,4-dihydropyrazol-4-yl)-3,4,5,6-tetrahydro-2H-quinoline-1-carboximidoyl]-4-[(1-methylpyrrolidin-3-yl)amino]-3,6-dihydro-2H-pyridin-1-yl]ethanone has a molecular weight of 465.65 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[6-(2-methyl-3,4-dihydropyrazol-4-yl)-3,4,5,6-tetrahydro-2H-quinoline-1-carboximidoyl]-4-[(1-methylpyrrolidin-3-yl)amino]-3,6-dihydro-2H-pyridin-1-yl]ethanone is sourced from PubChem (CID 139398233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).