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

C27H31N3O3 — CID 44593711

IUPAC6-[[1-[1-(2-methylquinolin-5-yl)oxypropan-2-yl]piperidin-4-yl]methyl]-4H-1,4-benzoxazin-3-one
SMILESCc1ccc2c(OCC(C)N3CCC(Cc4ccc5c(c4)NC(=O)CO5)CC3)cccc2n1
InChIInChI=1S/C27H31N3O3/c1-18-6-8-22-23(28-18)4-3-5-25(22)32-16-19(2)30-12-10-20(11-13-30)14-21-7-9-26-24(15-21)29-27(31)17-33-26/h3-9,15,19-20H,10-14,16-17H2,1-2H3,(H,29,31)
InChIKeyNTBBSTMZDUINTQ-UHFFFAOYSA-N
MW445.56 g/mol
LogP4.60
Rot. Bonds6

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

6-[[1-[1-(2-methylquinolin-5-yl)oxypropan-2-yl]piperidin-4-yl]methyl]-4H-1,4-benzoxazin-3-one (PubChem CID 44593711) has the molecular formula C27H31N3O3 and a molecular weight of 445.56 g/mol. Its IUPAC name is 6-[[1-[1-(2-methylquinolin-5-yl)oxypropan-2-yl]piperidin-4-yl]methyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[[1-[1-(2-methylquinolin-5-yl)oxypropan-2-yl]piperidin-4-yl]methyl]-4H-1,4-benzoxazin-3-one
PubChem CID44593711
Molecular FormulaC27H31N3O3
Molecular Weight445.56 g/mol
Exact Mass445.24
IUPAC Name6-[[1-[1-(2-methylquinolin-5-yl)oxypropan-2-yl]piperidin-4-yl]methyl]-4H-1,4-benzoxazin-3-one
SMILESCc1ccc2c(OCC(C)N3CCC(Cc4ccc5c(c4)NC(=O)CO5)CC3)cccc2n1
InChIInChI=1S/C27H31N3O3/c1-18-6-8-22-23(28-18)4-3-5-25(22)32-16-19(2)30-12-10-20(11-13-30)14-21-7-9-26-24(15-21)29-27(31)17-33-26/h3-9,15,19-20H,10-14,16-17H2,1-2H3,(H,29,31)
InChIKeyNTBBSTMZDUINTQ-UHFFFAOYSA-N
XLogP4.60
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[[1-[1-(2-methylquinolin-5-yl)oxypropan-2-yl]piperidin-4-yl]methyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[[1-[1-(2-methylquinolin-5-yl)oxypropan-2-yl]piperidin-4-yl]methyl]-4H-1,4-benzoxazin-3-one (CID 44593711) is 6-[[1-[1-(2-methylquinolin-5-yl)oxypropan-2-yl]piperidin-4-yl]methyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[[1-[1-(2-methylquinolin-5-yl)oxypropan-2-yl]piperidin-4-yl]methyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[[1-[1-(2-methylquinolin-5-yl)oxypropan-2-yl]piperidin-4-yl]methyl]-4H-1,4-benzoxazin-3-one is Cc1ccc2c(OCC(C)N3CCC(Cc4ccc5c(c4)NC(=O)CO5)CC3)cccc2n1.
What is the InChIKey of 6-[[1-[1-(2-methylquinolin-5-yl)oxypropan-2-yl]piperidin-4-yl]methyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is NTBBSTMZDUINTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3/c1-18-6-8-22-23(28-18)4-3-5-25(22)32-16-19(2)30-12-10-20(11-13-30)14-21-7-9-26-24(15-21)29-27(31)17-33-26/h3-9,15,19-20H,10-14,16-17H2,1-2H3,(H,29,31).
What are the key properties of 6-[[1-[1-(2-methylquinolin-5-yl)oxypropan-2-yl]piperidin-4-yl]methyl]-4H-1,4-benzoxazin-3-one?
6-[[1-[1-(2-methylquinolin-5-yl)oxypropan-2-yl]piperidin-4-yl]methyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 445.56 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-[1-(2-methylquinolin-5-yl)oxypropan-2-yl]piperidin-4-yl]methyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 44593711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).