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

C27H30N4O2 — CID 176600577

IUPAC5-(azetidin-2-ylmethoxy)-N-[1-[7-(azetidin-1-yl)quinolin-5-yl]cyclopropyl]-2-methylbenzamide
SMILESCc1ccc(OCC2CCN2)cc1C(=O)NC1(c2cc(N3CCC3)cc3ncccc23)CC1
InChIInChI=1S/C27H30N4O2/c1-18-5-6-21(33-17-19-7-11-28-19)16-23(18)26(32)30-27(8-9-27)24-14-20(31-12-3-13-31)15-25-22(24)4-2-10-29-25/h2,4-6,10,14-16,19,28H,3,7-9,11-13,17H2,1H3,(H,30,32)
InChIKeySCCLSJDFJQFVTR-UHFFFAOYSA-N
MW442.56 g/mol
LogP3.91
Rot. Bonds7

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

5-(azetidin-2-ylmethoxy)-N-[1-[7-(azetidin-1-yl)quinolin-5-yl]cyclopropyl]-2-methylbenzamide (PubChem CID 176600577) has the molecular formula C27H30N4O2 and a molecular weight of 442.56 g/mol. Its IUPAC name is 5-(azetidin-2-ylmethoxy)-N-[1-[7-(azetidin-1-yl)quinolin-5-yl]cyclopropyl]-2-methylbenzamide.

Molecular Properties

Compound Name5-(azetidin-2-ylmethoxy)-N-[1-[7-(azetidin-1-yl)quinolin-5-yl]cyclopropyl]-2-methylbenzamide
PubChem CID176600577
Molecular FormulaC27H30N4O2
Molecular Weight442.56 g/mol
Exact Mass442.24
IUPAC Name5-(azetidin-2-ylmethoxy)-N-[1-[7-(azetidin-1-yl)quinolin-5-yl]cyclopropyl]-2-methylbenzamide
SMILESCc1ccc(OCC2CCN2)cc1C(=O)NC1(c2cc(N3CCC3)cc3ncccc23)CC1
InChIInChI=1S/C27H30N4O2/c1-18-5-6-21(33-17-19-7-11-28-19)16-23(18)26(32)30-27(8-9-27)24-14-20(31-12-3-13-31)15-25-22(24)4-2-10-29-25/h2,4-6,10,14-16,19,28H,3,7-9,11-13,17H2,1H3,(H,30,32)
InChIKeySCCLSJDFJQFVTR-UHFFFAOYSA-N
XLogP3.91
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 53.91
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-(azetidin-1-yl)quinolin-5-yl]cyclopropyl]-2-methylbenzamide?
The IUPAC name of 5-(azetidin-2-ylmethoxy)-N-[1-[7-(azetidin-1-yl)quinolin-5-yl]cyclopropyl]-2-methylbenzamide (CID 176600577) is 5-(azetidin-2-ylmethoxy)-N-[1-[7-(azetidin-1-yl)quinolin-5-yl]cyclopropyl]-2-methylbenzamide.
What is the SMILES notation for 5-(azetidin-2-ylmethoxy)-N-[1-[7-(azetidin-1-yl)quinolin-5-yl]cyclopropyl]-2-methylbenzamide?
The canonical SMILES for 5-(azetidin-2-ylmethoxy)-N-[1-[7-(azetidin-1-yl)quinolin-5-yl]cyclopropyl]-2-methylbenzamide is Cc1ccc(OCC2CCN2)cc1C(=O)NC1(c2cc(N3CCC3)cc3ncccc23)CC1.
What is the InChIKey of 5-(azetidin-2-ylmethoxy)-N-[1-[7-(azetidin-1-yl)quinolin-5-yl]cyclopropyl]-2-methylbenzamide?
The InChIKey is SCCLSJDFJQFVTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O2/c1-18-5-6-21(33-17-19-7-11-28-19)16-23(18)26(32)30-27(8-9-27)24-14-20(31-12-3-13-31)15-25-22(24)4-2-10-29-25/h2,4-6,10,14-16,19,28H,3,7-9,11-13,17H2,1H3,(H,30,32).
What are the key properties of 5-(azetidin-2-ylmethoxy)-N-[1-[7-(azetidin-1-yl)quinolin-5-yl]cyclopropyl]-2-methylbenzamide?
5-(azetidin-2-ylmethoxy)-N-[1-[7-(azetidin-1-yl)quinolin-5-yl]cyclopropyl]-2-methylbenzamide has a molecular weight of 442.56 g/mol, XLogP of 3.91, 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-(azetidin-1-yl)quinolin-5-yl]cyclopropyl]-2-methylbenzamide is sourced from PubChem (CID 176600577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).