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

C25H34N6O2 — CID 139398891

IUPAC1-[5-[6-(2-methyl-3,4-dihydropyrazol-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(C3C=NN(C)C3)ccc21
InChIInChI=1S/C25H34N6O2/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/h5-6,12-13,20-21,26,28H,3-4,7-11,14-16H2,1-2H3/b26-25+
InChIKeyVYUNERLSNPNKTA-OCEACIFDSA-N
MW450.59 g/mol
LogP2.32
Rot. Bonds4

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

1-[5-[6-(2-methyl-3,4-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone (PubChem CID 139398891) has the molecular formula C25H34N6O2 and a molecular weight of 450.59 g/mol. Its IUPAC name is 1-[5-[6-(2-methyl-3,4-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone.

Molecular Properties

Compound Name1-[5-[6-(2-methyl-3,4-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
PubChem CID139398891
Molecular FormulaC25H34N6O2
Molecular Weight450.59 g/mol
Exact Mass450.27
IUPAC Name1-[5-[6-(2-methyl-3,4-dihydropyrazol-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(C3C=NN(C)C3)ccc21
InChIInChI=1S/C25H34N6O2/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/h5-6,12-13,20-21,26,28H,3-4,7-11,14-16H2,1-2H3/b26-25+
InChIKeyVYUNERLSNPNKTA-OCEACIFDSA-N
XLogP2.32
TPSA84.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.59
LogP ≤ 52.32
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-methyl-3,4-dihydropyrazol-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 1-[5-[6-(2-methyl-3,4-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone (CID 139398891) is 1-[5-[6-(2-methyl-3,4-dihydropyrazol-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 1-[5-[6-(2-methyl-3,4-dihydropyrazol-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 1-[5-[6-(2-methyl-3,4-dihydropyrazol-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(C3C=NN(C)C3)ccc21.
What is the InChIKey of 1-[5-[6-(2-methyl-3,4-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The InChIKey is VYUNERLSNPNKTA-OCEACIFDSA-N. The full InChI is InChI=1S/C25H34N6O2/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/h5-6,12-13,20-21,26,28H,3-4,7-11,14-16H2,1-2H3/b26-25+.
What are the key properties of 1-[5-[6-(2-methyl-3,4-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
1-[5-[6-(2-methyl-3,4-dihydropyrazol-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 450.59 g/mol, XLogP of 2.32, 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-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone is sourced from PubChem (CID 139398891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).