7,8-dichloro-2-(3-heptan-4-ylpyrrolidin-1-yl)-4-(1H-pyrazol-4-yl)quinoline

C23H28Cl2N4 — CID 162750879

IUPAC7,8-dichloro-2-(3-heptan-4-ylpyrrolidin-1-yl)-4-(1H-pyrazol-4-yl)quinoline
SMILESCCCC(CCC)C1CCN(c2cc(-c3cn[nH]c3)c3ccc(Cl)c(Cl)c3n2)C1
InChIInChI=1S/C23H28Cl2N4/c1-3-5-15(6-4-2)16-9-10-29(14-16)21-11-19(17-12-26-27-13-17)18-7-8-20(24)22(25)23(18)28-21/h7-8,11-13,15-16H,3-6,9-10,14H2,1-2H3,(H,26,27)
InChIKeyQZEORXMTDCEJBO-UHFFFAOYSA-N
MW431.41 g/mol
LogP6.97
Rot. Bonds7

About 7,8-dichloro-2-(3-heptan-4-ylpyrrolidin-1-yl)-4-(1H-pyrazol-4-yl)quinoline

7,8-dichloro-2-(3-heptan-4-ylpyrrolidin-1-yl)-4-(1H-pyrazol-4-yl)quinoline (PubChem CID 162750879) has the molecular formula C23H28Cl2N4 and a molecular weight of 431.41 g/mol. Its IUPAC name is 7,8-dichloro-2-(3-heptan-4-ylpyrrolidin-1-yl)-4-(1H-pyrazol-4-yl)quinoline.

Molecular Properties

Compound Name7,8-dichloro-2-(3-heptan-4-ylpyrrolidin-1-yl)-4-(1H-pyrazol-4-yl)quinoline
PubChem CID162750879
Molecular FormulaC23H28Cl2N4
Molecular Weight431.41 g/mol
Exact Mass430.17
IUPAC Name7,8-dichloro-2-(3-heptan-4-ylpyrrolidin-1-yl)-4-(1H-pyrazol-4-yl)quinoline
SMILESCCCC(CCC)C1CCN(c2cc(-c3cn[nH]c3)c3ccc(Cl)c(Cl)c3n2)C1
InChIInChI=1S/C23H28Cl2N4/c1-3-5-15(6-4-2)16-9-10-29(14-16)21-11-19(17-12-26-27-13-17)18-7-8-20(24)22(25)23(18)28-21/h7-8,11-13,15-16H,3-6,9-10,14H2,1-2H3,(H,26,27)
InChIKeyQZEORXMTDCEJBO-UHFFFAOYSA-N
XLogP6.97
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.41
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7,8-dichloro-2-(3-heptan-4-ylpyrrolidin-1-yl)-4-(1H-pyrazol-4-yl)quinoline?
The IUPAC name of 7,8-dichloro-2-(3-heptan-4-ylpyrrolidin-1-yl)-4-(1H-pyrazol-4-yl)quinoline (CID 162750879) is 7,8-dichloro-2-(3-heptan-4-ylpyrrolidin-1-yl)-4-(1H-pyrazol-4-yl)quinoline.
What is the SMILES notation for 7,8-dichloro-2-(3-heptan-4-ylpyrrolidin-1-yl)-4-(1H-pyrazol-4-yl)quinoline?
The canonical SMILES for 7,8-dichloro-2-(3-heptan-4-ylpyrrolidin-1-yl)-4-(1H-pyrazol-4-yl)quinoline is CCCC(CCC)C1CCN(c2cc(-c3cn[nH]c3)c3ccc(Cl)c(Cl)c3n2)C1.
What is the InChIKey of 7,8-dichloro-2-(3-heptan-4-ylpyrrolidin-1-yl)-4-(1H-pyrazol-4-yl)quinoline?
The InChIKey is QZEORXMTDCEJBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28Cl2N4/c1-3-5-15(6-4-2)16-9-10-29(14-16)21-11-19(17-12-26-27-13-17)18-7-8-20(24)22(25)23(18)28-21/h7-8,11-13,15-16H,3-6,9-10,14H2,1-2H3,(H,26,27).
What are the key properties of 7,8-dichloro-2-(3-heptan-4-ylpyrrolidin-1-yl)-4-(1H-pyrazol-4-yl)quinoline?
7,8-dichloro-2-(3-heptan-4-ylpyrrolidin-1-yl)-4-(1H-pyrazol-4-yl)quinoline has a molecular weight of 431.41 g/mol, XLogP of 6.97, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dichloro-2-(3-heptan-4-ylpyrrolidin-1-yl)-4-(1H-pyrazol-4-yl)quinoline is sourced from PubChem (CID 162750879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).