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

C21H21ClN4O2 — CID 135126273

IUPACN-[1-(5-chloro-2-methoxy-4-pyridinyl)azetidin-3-yl]-2,4-dimethylquinoline-6-carboxamide
SMILESCOc1cc(N2CC(NC(=O)c3ccc4nc(C)cc(C)c4c3)C2)c(Cl)cn1
InChIInChI=1S/C21H21ClN4O2/c1-12-6-13(2)24-18-5-4-14(7-16(12)18)21(27)25-15-10-26(11-15)19-8-20(28-3)23-9-17(19)22/h4-9,15H,10-11H2,1-3H3,(H,25,27)
InChIKeyNVGMPSJSLKIVIT-UHFFFAOYSA-N
MW396.88 g/mol
LogP3.53
Rot. Bonds4

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

N-[1-(5-chloro-2-methoxy-4-pyridinyl)azetidin-3-yl]-2,4-dimethylquinoline-6-carboxamide (PubChem CID 135126273) has the molecular formula C21H21ClN4O2 and a molecular weight of 396.88 g/mol. Its IUPAC name is N-[1-(5-chloro-2-methoxy-4-pyridinyl)azetidin-3-yl]-2,4-dimethylquinoline-6-carboxamide.

Molecular Properties

Compound NameN-[1-(5-chloro-2-methoxy-4-pyridinyl)azetidin-3-yl]-2,4-dimethylquinoline-6-carboxamide
PubChem CID135126273
Molecular FormulaC21H21ClN4O2
Molecular Weight396.88 g/mol
Exact Mass396.14
IUPAC NameN-[1-(5-chloro-2-methoxy-4-pyridinyl)azetidin-3-yl]-2,4-dimethylquinoline-6-carboxamide
SMILESCOc1cc(N2CC(NC(=O)c3ccc4nc(C)cc(C)c4c3)C2)c(Cl)cn1
InChIInChI=1S/C21H21ClN4O2/c1-12-6-13(2)24-18-5-4-14(7-16(12)18)21(27)25-15-10-26(11-15)19-8-20(28-3)23-9-17(19)22/h4-9,15H,10-11H2,1-3H3,(H,25,27)
InChIKeyNVGMPSJSLKIVIT-UHFFFAOYSA-N
XLogP3.53
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.88
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(5-chloro-2-methoxy-4-pyridinyl)azetidin-3-yl]-2,4-dimethylquinoline-6-carboxamide?
The IUPAC name of N-[1-(5-chloro-2-methoxy-4-pyridinyl)azetidin-3-yl]-2,4-dimethylquinoline-6-carboxamide (CID 135126273) is N-[1-(5-chloro-2-methoxy-4-pyridinyl)azetidin-3-yl]-2,4-dimethylquinoline-6-carboxamide.
What is the SMILES notation for N-[1-(5-chloro-2-methoxy-4-pyridinyl)azetidin-3-yl]-2,4-dimethylquinoline-6-carboxamide?
The canonical SMILES for N-[1-(5-chloro-2-methoxy-4-pyridinyl)azetidin-3-yl]-2,4-dimethylquinoline-6-carboxamide is COc1cc(N2CC(NC(=O)c3ccc4nc(C)cc(C)c4c3)C2)c(Cl)cn1.
What is the InChIKey of N-[1-(5-chloro-2-methoxy-4-pyridinyl)azetidin-3-yl]-2,4-dimethylquinoline-6-carboxamide?
The InChIKey is NVGMPSJSLKIVIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O2/c1-12-6-13(2)24-18-5-4-14(7-16(12)18)21(27)25-15-10-26(11-15)19-8-20(28-3)23-9-17(19)22/h4-9,15H,10-11H2,1-3H3,(H,25,27).
What are the key properties of N-[1-(5-chloro-2-methoxy-4-pyridinyl)azetidin-3-yl]-2,4-dimethylquinoline-6-carboxamide?
N-[1-(5-chloro-2-methoxy-4-pyridinyl)azetidin-3-yl]-2,4-dimethylquinoline-6-carboxamide has a molecular weight of 396.88 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-chloro-2-methoxy-4-pyridinyl)azetidin-3-yl]-2,4-dimethylquinoline-6-carboxamide is sourced from PubChem (CID 135126273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).