benzene;1-[5-[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone

C31H38N6O2 — CID 145090308

About benzene;1-[5-[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone

benzene;1-[5-[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone (PubChem CID 145090308) has the molecular formula C31H38N6O2 and a molecular weight of 526.69 g/mol. Its IUPAC name is benzene;1-[5-[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone.

Molecular Properties

• Compound Name: benzene;1-[5-[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
• PubChem CID: 145090308
• Molecular Formula: C31H38N6O2
• Molecular Weight: 526.69 g/mol
• Exact Mass: 526.31
• IUPAC Name: benzene;1-[5-[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
• SMILES: [H]/N=C(\C1=C(NC2CCOC2)CCN(C(C)=O)C1)N1CCCc2cc(-c3cnn(C)c3)ccc21.c1ccccc1
• InChI: InChI=1S/C25H32N6O2.C6H6/c1-17(32)30-10-7-23(28-21-8-11-33-16-21)22(15-30)25(26)31-9-3-4-19-12-18(5-6-24(19)31)20-13-27-29(2)14-20;1-2-4-6-5-3-1/h5-6,12-14,21,26,28H,3-4,7-11,15-16H2,1-2H3;1-6H/b26-25+
• InChIKey: VQBSUUZZCWBVAH-BTKVJIOYSA-N
• XLogP: 4.39
• TPSA: 86.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.69
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of benzene;1-[5-[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone?

The IUPAC name of benzene;1-[5-[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone (CID 145090308) is benzene;1-[5-[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone.

What is the SMILES notation for benzene;1-[5-[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone?

The canonical SMILES for benzene;1-[5-[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone is [H]/N=C(\C1=C(NC2CCOC2)CCN(C(C)=O)C1)N1CCCc2cc(-c3cnn(C)c3)ccc21.c1ccccc1.

What is the InChIKey of benzene;1-[5-[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone?

The InChIKey is VQBSUUZZCWBVAH-BTKVJIOYSA-N. The full InChI is InChI=1S/C25H32N6O2.C6H6/c1-17(32)30-10-7-23(28-21-8-11-33-16-21)22(15-30)25(26)31-9-3-4-19-12-18(5-6-24(19)31)20-13-27-29(2)14-20;1-2-4-6-5-3-1/h5-6,12-14,21,26,28H,3-4,7-11,15-16H2,1-2H3;1-6H/b26-25+;.

What are the key properties of benzene;1-[5-[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone?

benzene;1-[5-[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone has a molecular weight of 526.69 g/mol, XLogP of 4.39, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzene;1-[5-[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone is sourced from PubChem (CID 145090308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).