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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one
CID 9909089
SB-649,915
CID 10296414
7-fluoro-6-[[1-[2-(7-fluoro-2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]-4H-1,4-benzoxazin-3-one
CID 9934284
2-Methyl-5-[2-[4-[[3-(1-methylpiperidin-4-yl)phenyl]methyl]piperidin-1-yl]ethoxy]quinoline
CID 9957376
4-Methyl-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-1,4-benzoxazin-3-one
CID 9979309
6-[2-[4-(2,7-dimethylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one
CID 10001971
4-Ethyl-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-1,4-benzoxazin-3-one
CID 10048342
6-[4-[4-(2-methylquinolin-5-yl)piperazin-1-yl]butyl]-4H-1,4-benzoxazin-3-one
CID 10048343
6-[2-[4-(2-phenylquinolin-5-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one
CID 10073139
4-Methyl-6-[[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]-1,4-benzoxazin-3-one
CID 10114480
2-Methyl-5-[2-[4-[(3-piperidin-1-ylphenyl)methyl]piperidin-1-yl]ethoxy]quinoline
CID 10127424
2-(dimethylamino)-N-[3-[[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]phenyl]acetamide
CID 10127673

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).