3-[1-(7-ethynylquinolin-5-yl)cyclopropyl]-2-methyl-5-[(1-methylazetidin-2-yl)methoxy]benzamide

C27H27N3O2 — CID 175879017

IUPAC3-[1-(7-ethynylquinolin-5-yl)cyclopropyl]-2-methyl-5-[(1-methylazetidin-2-yl)methoxy]benzamide
SMILESC#Cc1cc(C2(c3cc(OCC4CCN4C)cc(C(N)=O)c3C)CC2)c2cccnc2c1
InChIInChI=1S/C27H27N3O2/c1-4-18-12-24(21-6-5-10-29-25(21)13-18)27(8-9-27)23-15-20(14-22(17(23)2)26(28)31)32-16-19-7-11-30(19)3/h1,5-6,10,12-15,19H,7-9,11,16H2,2-3H3,(H2,28,31)
InChIKeyJVSGDDUKISHIHS-UHFFFAOYSA-N
MW425.53 g/mol
LogP3.79
Rot. Bonds6

About 3-[1-(7-ethynylquinolin-5-yl)cyclopropyl]-2-methyl-5-[(1-methylazetidin-2-yl)methoxy]benzamide

3-[1-(7-ethynylquinolin-5-yl)cyclopropyl]-2-methyl-5-[(1-methylazetidin-2-yl)methoxy]benzamide (PubChem CID 175879017) has the molecular formula C27H27N3O2 and a molecular weight of 425.53 g/mol. Its IUPAC name is 3-[1-(7-ethynylquinolin-5-yl)cyclopropyl]-2-methyl-5-[(1-methylazetidin-2-yl)methoxy]benzamide.

Molecular Properties

Compound Name3-[1-(7-ethynylquinolin-5-yl)cyclopropyl]-2-methyl-5-[(1-methylazetidin-2-yl)methoxy]benzamide
PubChem CID175879017
Molecular FormulaC27H27N3O2
Molecular Weight425.53 g/mol
Exact Mass425.21
IUPAC Name3-[1-(7-ethynylquinolin-5-yl)cyclopropyl]-2-methyl-5-[(1-methylazetidin-2-yl)methoxy]benzamide
SMILESC#Cc1cc(C2(c3cc(OCC4CCN4C)cc(C(N)=O)c3C)CC2)c2cccnc2c1
InChIInChI=1S/C27H27N3O2/c1-4-18-12-24(21-6-5-10-29-25(21)13-18)27(8-9-27)23-15-20(14-22(17(23)2)26(28)31)32-16-19-7-11-30(19)3/h1,5-6,10,12-15,19H,7-9,11,16H2,2-3H3,(H2,28,31)
InChIKeyJVSGDDUKISHIHS-UHFFFAOYSA-N
XLogP3.79
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(7-ethynylquinolin-5-yl)cyclopropyl]-2-methyl-5-[(1-methylazetidin-2-yl)methoxy]benzamide?
The IUPAC name of 3-[1-(7-ethynylquinolin-5-yl)cyclopropyl]-2-methyl-5-[(1-methylazetidin-2-yl)methoxy]benzamide (CID 175879017) is 3-[1-(7-ethynylquinolin-5-yl)cyclopropyl]-2-methyl-5-[(1-methylazetidin-2-yl)methoxy]benzamide.
What is the SMILES notation for 3-[1-(7-ethynylquinolin-5-yl)cyclopropyl]-2-methyl-5-[(1-methylazetidin-2-yl)methoxy]benzamide?
The canonical SMILES for 3-[1-(7-ethynylquinolin-5-yl)cyclopropyl]-2-methyl-5-[(1-methylazetidin-2-yl)methoxy]benzamide is C#Cc1cc(C2(c3cc(OCC4CCN4C)cc(C(N)=O)c3C)CC2)c2cccnc2c1.
What is the InChIKey of 3-[1-(7-ethynylquinolin-5-yl)cyclopropyl]-2-methyl-5-[(1-methylazetidin-2-yl)methoxy]benzamide?
The InChIKey is JVSGDDUKISHIHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O2/c1-4-18-12-24(21-6-5-10-29-25(21)13-18)27(8-9-27)23-15-20(14-22(17(23)2)26(28)31)32-16-19-7-11-30(19)3/h1,5-6,10,12-15,19H,7-9,11,16H2,2-3H3,(H2,28,31).
What are the key properties of 3-[1-(7-ethynylquinolin-5-yl)cyclopropyl]-2-methyl-5-[(1-methylazetidin-2-yl)methoxy]benzamide?
3-[1-(7-ethynylquinolin-5-yl)cyclopropyl]-2-methyl-5-[(1-methylazetidin-2-yl)methoxy]benzamide has a molecular weight of 425.53 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(7-ethynylquinolin-5-yl)cyclopropyl]-2-methyl-5-[(1-methylazetidin-2-yl)methoxy]benzamide is sourced from PubChem (CID 175879017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).