5-(azetidin-2-ylmethoxy)-N-[1-[7-(2,5-dimethylfuran-3-yl)quinolin-5-yl]cyclopropyl]-2-methylbenzamide

C30H31N3O3 — CID 175879129

IUPAC5-(azetidin-2-ylmethoxy)-N-[1-[7-(2,5-dimethylfuran-3-yl)quinolin-5-yl]cyclopropyl]-2-methylbenzamide
SMILESCc1cc(-c2cc(C3(NC(=O)c4cc(OCC5CCN5)ccc4C)CC3)c3cccnc3c2)c(C)o1
InChIInChI=1S/C30H31N3O3/c1-18-6-7-23(35-17-22-8-12-31-22)16-25(18)29(34)33-30(9-10-30)27-14-21(26-13-19(2)36-20(26)3)15-28-24(27)5-4-11-32-28/h4-7,11,13-16,22,31H,8-10,12,17H2,1-3H3,(H,33,34)
InChIKeyNXKPEKJWRLHQTH-UHFFFAOYSA-N
MW481.60 g/mol
LogP5.58
Rot. Bonds7

About 5-(azetidin-2-ylmethoxy)-N-[1-[7-(2,5-dimethylfuran-3-yl)quinolin-5-yl]cyclopropyl]-2-methylbenzamide

5-(azetidin-2-ylmethoxy)-N-[1-[7-(2,5-dimethylfuran-3-yl)quinolin-5-yl]cyclopropyl]-2-methylbenzamide (PubChem CID 175879129) has the molecular formula C30H31N3O3 and a molecular weight of 481.60 g/mol. Its IUPAC name is 5-(azetidin-2-ylmethoxy)-N-[1-[7-(2,5-dimethylfuran-3-yl)quinolin-5-yl]cyclopropyl]-2-methylbenzamide.

Molecular Properties

Compound Name5-(azetidin-2-ylmethoxy)-N-[1-[7-(2,5-dimethylfuran-3-yl)quinolin-5-yl]cyclopropyl]-2-methylbenzamide
PubChem CID175879129
Molecular FormulaC30H31N3O3
Molecular Weight481.60 g/mol
Exact Mass481.24
IUPAC Name5-(azetidin-2-ylmethoxy)-N-[1-[7-(2,5-dimethylfuran-3-yl)quinolin-5-yl]cyclopropyl]-2-methylbenzamide
SMILESCc1cc(-c2cc(C3(NC(=O)c4cc(OCC5CCN5)ccc4C)CC3)c3cccnc3c2)c(C)o1
InChIInChI=1S/C30H31N3O3/c1-18-6-7-23(35-17-22-8-12-31-22)16-25(18)29(34)33-30(9-10-30)27-14-21(26-13-19(2)36-20(26)3)15-28-24(27)5-4-11-32-28/h4-7,11,13-16,22,31H,8-10,12,17H2,1-3H3,(H,33,34)
InChIKeyNXKPEKJWRLHQTH-UHFFFAOYSA-N
XLogP5.58
TPSA76.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.60
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(azetidin-2-ylmethoxy)-N-[1-[7-(2,5-dimethylfuran-3-yl)quinolin-5-yl]cyclopropyl]-2-methylbenzamide?
The IUPAC name of 5-(azetidin-2-ylmethoxy)-N-[1-[7-(2,5-dimethylfuran-3-yl)quinolin-5-yl]cyclopropyl]-2-methylbenzamide (CID 175879129) is 5-(azetidin-2-ylmethoxy)-N-[1-[7-(2,5-dimethylfuran-3-yl)quinolin-5-yl]cyclopropyl]-2-methylbenzamide.
What is the SMILES notation for 5-(azetidin-2-ylmethoxy)-N-[1-[7-(2,5-dimethylfuran-3-yl)quinolin-5-yl]cyclopropyl]-2-methylbenzamide?
The canonical SMILES for 5-(azetidin-2-ylmethoxy)-N-[1-[7-(2,5-dimethylfuran-3-yl)quinolin-5-yl]cyclopropyl]-2-methylbenzamide is Cc1cc(-c2cc(C3(NC(=O)c4cc(OCC5CCN5)ccc4C)CC3)c3cccnc3c2)c(C)o1.
What is the InChIKey of 5-(azetidin-2-ylmethoxy)-N-[1-[7-(2,5-dimethylfuran-3-yl)quinolin-5-yl]cyclopropyl]-2-methylbenzamide?
The InChIKey is NXKPEKJWRLHQTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O3/c1-18-6-7-23(35-17-22-8-12-31-22)16-25(18)29(34)33-30(9-10-30)27-14-21(26-13-19(2)36-20(26)3)15-28-24(27)5-4-11-32-28/h4-7,11,13-16,22,31H,8-10,12,17H2,1-3H3,(H,33,34).
What are the key properties of 5-(azetidin-2-ylmethoxy)-N-[1-[7-(2,5-dimethylfuran-3-yl)quinolin-5-yl]cyclopropyl]-2-methylbenzamide?
5-(azetidin-2-ylmethoxy)-N-[1-[7-(2,5-dimethylfuran-3-yl)quinolin-5-yl]cyclopropyl]-2-methylbenzamide has a molecular weight of 481.60 g/mol, XLogP of 5.58, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azetidin-2-ylmethoxy)-N-[1-[7-(2,5-dimethylfuran-3-yl)quinolin-5-yl]cyclopropyl]-2-methylbenzamide is sourced from PubChem (CID 175879129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).