N-[1-(2,5-dichloro-4-pyridinyl)azetidin-3-yl]-2,4-dimethylquinoline-6-carboxamide

C20H18Cl2N4O — CID 135125815

IUPACN-[1-(2,5-dichloro-4-pyridinyl)azetidin-3-yl]-2,4-dimethylquinoline-6-carboxamide
SMILESCc1cc(C)c2cc(C(=O)NC3CN(c4cc(Cl)ncc4Cl)C3)ccc2n1
InChIInChI=1S/C20H18Cl2N4O/c1-11-5-12(2)24-17-4-3-13(6-15(11)17)20(27)25-14-9-26(10-14)18-7-19(22)23-8-16(18)21/h3-8,14H,9-10H2,1-2H3,(H,25,27)
InChIKeyOJPCUCSFJQSOPQ-UHFFFAOYSA-N
MW401.30 g/mol
LogP4.17
Rot. Bonds3

About N-[1-(2,5-dichloro-4-pyridinyl)azetidin-3-yl]-2,4-dimethylquinoline-6-carboxamide

N-[1-(2,5-dichloro-4-pyridinyl)azetidin-3-yl]-2,4-dimethylquinoline-6-carboxamide (PubChem CID 135125815) has the molecular formula C20H18Cl2N4O and a molecular weight of 401.30 g/mol. Its IUPAC name is N-[1-(2,5-dichloro-4-pyridinyl)azetidin-3-yl]-2,4-dimethylquinoline-6-carboxamide.

Molecular Properties

Compound NameN-[1-(2,5-dichloro-4-pyridinyl)azetidin-3-yl]-2,4-dimethylquinoline-6-carboxamide
PubChem CID135125815
Molecular FormulaC20H18Cl2N4O
Molecular Weight401.30 g/mol
Exact Mass400.09
IUPAC NameN-[1-(2,5-dichloro-4-pyridinyl)azetidin-3-yl]-2,4-dimethylquinoline-6-carboxamide
SMILESCc1cc(C)c2cc(C(=O)NC3CN(c4cc(Cl)ncc4Cl)C3)ccc2n1
InChIInChI=1S/C20H18Cl2N4O/c1-11-5-12(2)24-17-4-3-13(6-15(11)17)20(27)25-14-9-26(10-14)18-7-19(22)23-8-16(18)21/h3-8,14H,9-10H2,1-2H3,(H,25,27)
InChIKeyOJPCUCSFJQSOPQ-UHFFFAOYSA-N
XLogP4.17
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.30
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

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CID 9917079
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CID 24769156
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Dipeptidyl nitrile inhibitor, 16
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CID 10994141
N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-6-fluoroquinoline-3-carboxamide
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CID 137653517

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,5-dichloro-4-pyridinyl)azetidin-3-yl]-2,4-dimethylquinoline-6-carboxamide?
The IUPAC name of N-[1-(2,5-dichloro-4-pyridinyl)azetidin-3-yl]-2,4-dimethylquinoline-6-carboxamide (CID 135125815) is N-[1-(2,5-dichloro-4-pyridinyl)azetidin-3-yl]-2,4-dimethylquinoline-6-carboxamide.
What is the SMILES notation for N-[1-(2,5-dichloro-4-pyridinyl)azetidin-3-yl]-2,4-dimethylquinoline-6-carboxamide?
The canonical SMILES for N-[1-(2,5-dichloro-4-pyridinyl)azetidin-3-yl]-2,4-dimethylquinoline-6-carboxamide is Cc1cc(C)c2cc(C(=O)NC3CN(c4cc(Cl)ncc4Cl)C3)ccc2n1.
What is the InChIKey of N-[1-(2,5-dichloro-4-pyridinyl)azetidin-3-yl]-2,4-dimethylquinoline-6-carboxamide?
The InChIKey is OJPCUCSFJQSOPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N4O/c1-11-5-12(2)24-17-4-3-13(6-15(11)17)20(27)25-14-9-26(10-14)18-7-19(22)23-8-16(18)21/h3-8,14H,9-10H2,1-2H3,(H,25,27).
What are the key properties of N-[1-(2,5-dichloro-4-pyridinyl)azetidin-3-yl]-2,4-dimethylquinoline-6-carboxamide?
N-[1-(2,5-dichloro-4-pyridinyl)azetidin-3-yl]-2,4-dimethylquinoline-6-carboxamide has a molecular weight of 401.30 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,5-dichloro-4-pyridinyl)azetidin-3-yl]-2,4-dimethylquinoline-6-carboxamide is sourced from PubChem (CID 135125815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).