6-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4-methyl-1,4-benzoxazin-3-one

C27H32N4O4 — CID 44535639

IUPAC6-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4-methyl-1,4-benzoxazin-3-one
SMILESCOc1ccc2nccc([C@@H](O)CN3CCC(NCc4ccc5c(c4)N(C)C(=O)CO5)CC3)c2c1
InChIInChI=1S/C27H32N4O4/c1-30-24-13-18(3-6-26(24)35-17-27(30)33)15-29-19-8-11-31(12-9-19)16-25(32)21-7-10-28-23-5-4-20(34-2)14-22(21)23/h3-7,10,13-14,19,25,29,32H,8-9,11-12,15-17H2,1-2H3/t25-/m0/s1
InChIKeyKWOZYOYGHDJBPO-VWLOTQADSA-N
MW476.58 g/mol
LogP2.89
Rot. Bonds7

About 6-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4-methyl-1,4-benzoxazin-3-one

6-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4-methyl-1,4-benzoxazin-3-one (PubChem CID 44535639) has the molecular formula C27H32N4O4 and a molecular weight of 476.58 g/mol. Its IUPAC name is 6-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4-methyl-1,4-benzoxazin-3-one
PubChem CID44535639
Molecular FormulaC27H32N4O4
Molecular Weight476.58 g/mol
Exact Mass476.24
IUPAC Name6-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4-methyl-1,4-benzoxazin-3-one
SMILESCOc1ccc2nccc([C@@H](O)CN3CCC(NCc4ccc5c(c4)N(C)C(=O)CO5)CC3)c2c1
InChIInChI=1S/C27H32N4O4/c1-30-24-13-18(3-6-26(24)35-17-27(30)33)15-29-19-8-11-31(12-9-19)16-25(32)21-7-10-28-23-5-4-20(34-2)14-22(21)23/h3-7,10,13-14,19,25,29,32H,8-9,11-12,15-17H2,1-2H3/t25-/m0/s1
InChIKeyKWOZYOYGHDJBPO-VWLOTQADSA-N
XLogP2.89
TPSA87.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 6-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4-methyl-1,4-benzoxazin-3-one (CID 44535639) is 6-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4-methyl-1,4-benzoxazin-3-one is COc1ccc2nccc([C@@H](O)CN3CCC(NCc4ccc5c(c4)N(C)C(=O)CO5)CC3)c2c1.
What is the InChIKey of 6-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4-methyl-1,4-benzoxazin-3-one?
The InChIKey is KWOZYOYGHDJBPO-VWLOTQADSA-N. The full InChI is InChI=1S/C27H32N4O4/c1-30-24-13-18(3-6-26(24)35-17-27(30)33)15-29-19-8-11-31(12-9-19)16-25(32)21-7-10-28-23-5-4-20(34-2)14-22(21)23/h3-7,10,13-14,19,25,29,32H,8-9,11-12,15-17H2,1-2H3/t25-/m0/s1.
What are the key properties of 6-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4-methyl-1,4-benzoxazin-3-one?
6-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4-methyl-1,4-benzoxazin-3-one has a molecular weight of 476.58 g/mol, XLogP of 2.89, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 44535639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).