6-[[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]-4-propan-2-yl-1,4-benzoxazin-3-one

C29H35N3O3 — CID 10183895

IUPAC6-[[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]-4-propan-2-yl-1,4-benzoxazin-3-one
SMILESCc1ccc2c(OCCN3CCC(Cc4ccc5c(c4)N(C(C)C)C(=O)CO5)CC3)cccc2n1
InChIInChI=1S/C29H35N3O3/c1-20(2)32-26-18-23(8-10-28(26)35-19-29(32)33)17-22-11-13-31(14-12-22)15-16-34-27-6-4-5-25-24(27)9-7-21(3)30-25/h4-10,18,20,22H,11-17,19H2,1-3H3
InChIKeyJWONPKLHXBYJHU-UHFFFAOYSA-N
MW473.62 g/mol
LogP5.01
Rot. Bonds7

About 6-[[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]-4-propan-2-yl-1,4-benzoxazin-3-one

6-[[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]-4-propan-2-yl-1,4-benzoxazin-3-one (PubChem CID 10183895) has the molecular formula C29H35N3O3 and a molecular weight of 473.62 g/mol. Its IUPAC name is 6-[[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]-4-propan-2-yl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]-4-propan-2-yl-1,4-benzoxazin-3-one
PubChem CID10183895
Molecular FormulaC29H35N3O3
Molecular Weight473.62 g/mol
Exact Mass473.27
IUPAC Name6-[[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]-4-propan-2-yl-1,4-benzoxazin-3-one
SMILESCc1ccc2c(OCCN3CCC(Cc4ccc5c(c4)N(C(C)C)C(=O)CO5)CC3)cccc2n1
InChIInChI=1S/C29H35N3O3/c1-20(2)32-26-18-23(8-10-28(26)35-19-29(32)33)17-22-11-13-31(14-12-22)15-16-34-27-6-4-5-25-24(27)9-7-21(3)30-25/h4-10,18,20,22H,11-17,19H2,1-3H3
InChIKeyJWONPKLHXBYJHU-UHFFFAOYSA-N
XLogP5.01
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.62
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]-4-propan-2-yl-1,4-benzoxazin-3-one?
The IUPAC name of 6-[[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]-4-propan-2-yl-1,4-benzoxazin-3-one (CID 10183895) is 6-[[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]-4-propan-2-yl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]-4-propan-2-yl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]-4-propan-2-yl-1,4-benzoxazin-3-one is Cc1ccc2c(OCCN3CCC(Cc4ccc5c(c4)N(C(C)C)C(=O)CO5)CC3)cccc2n1.
What is the InChIKey of 6-[[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]-4-propan-2-yl-1,4-benzoxazin-3-one?
The InChIKey is JWONPKLHXBYJHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O3/c1-20(2)32-26-18-23(8-10-28(26)35-19-29(32)33)17-22-11-13-31(14-12-22)15-16-34-27-6-4-5-25-24(27)9-7-21(3)30-25/h4-10,18,20,22H,11-17,19H2,1-3H3.
What are the key properties of 6-[[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]-4-propan-2-yl-1,4-benzoxazin-3-one?
6-[[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]-4-propan-2-yl-1,4-benzoxazin-3-one has a molecular weight of 473.62 g/mol, XLogP of 5.01, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]-4-propan-2-yl-1,4-benzoxazin-3-one is sourced from PubChem (CID 10183895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).