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

C28H34N4O4 — CID 44535645

IUPAC6-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-2,2-dimethyl-4H-1,4-benzoxazin-3-one
SMILESCOc1ccc2nccc([C@@H](O)CN3CCC(NCc4ccc5c(c4)NC(=O)C(C)(C)O5)CC3)c2c1
InChIInChI=1S/C28H34N4O4/c1-28(2)27(34)31-24-14-18(4-7-26(24)36-28)16-30-19-9-12-32(13-10-19)17-25(33)21-8-11-29-23-6-5-20(35-3)15-22(21)23/h4-8,11,14-15,19,25,30,33H,9-10,12-13,16-17H2,1-3H3,(H,31,34)/t25-/m0/s1
InChIKeyPKUIATJULABSFZ-VWLOTQADSA-N
MW490.60 g/mol
LogP3.64
Rot. Bonds7

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

6-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-2,2-dimethyl-4H-1,4-benzoxazin-3-one (PubChem CID 44535645) has the molecular formula C28H34N4O4 and a molecular weight of 490.60 g/mol. Its IUPAC name is 6-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-2,2-dimethyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-2,2-dimethyl-4H-1,4-benzoxazin-3-one
PubChem CID44535645
Molecular FormulaC28H34N4O4
Molecular Weight490.60 g/mol
Exact Mass490.26
IUPAC Name6-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-2,2-dimethyl-4H-1,4-benzoxazin-3-one
SMILESCOc1ccc2nccc([C@@H](O)CN3CCC(NCc4ccc5c(c4)NC(=O)C(C)(C)O5)CC3)c2c1
InChIInChI=1S/C28H34N4O4/c1-28(2)27(34)31-24-14-18(4-7-26(24)36-28)16-30-19-9-12-32(13-10-19)17-25(33)21-8-11-29-23-6-5-20(35-3)15-22(21)23/h4-8,11,14-15,19,25,30,33H,9-10,12-13,16-17H2,1-3H3,(H,31,34)/t25-/m0/s1
InChIKeyPKUIATJULABSFZ-VWLOTQADSA-N
XLogP3.64
TPSA95.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 53.64
H-Bond Donors ≤ 53
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]-2,2-dimethyl-4H-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]-2,2-dimethyl-4H-1,4-benzoxazin-3-one (CID 44535645) is 6-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-2,2-dimethyl-4H-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]-2,2-dimethyl-4H-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]-2,2-dimethyl-4H-1,4-benzoxazin-3-one is COc1ccc2nccc([C@@H](O)CN3CCC(NCc4ccc5c(c4)NC(=O)C(C)(C)O5)CC3)c2c1.
What is the InChIKey of 6-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-2,2-dimethyl-4H-1,4-benzoxazin-3-one?
The InChIKey is PKUIATJULABSFZ-VWLOTQADSA-N. The full InChI is InChI=1S/C28H34N4O4/c1-28(2)27(34)31-24-14-18(4-7-26(24)36-28)16-30-19-9-12-32(13-10-19)17-25(33)21-8-11-29-23-6-5-20(35-3)15-22(21)23/h4-8,11,14-15,19,25,30,33H,9-10,12-13,16-17H2,1-3H3,(H,31,34)/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]-2,2-dimethyl-4H-1,4-benzoxazin-3-one?
6-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-2,2-dimethyl-4H-1,4-benzoxazin-3-one has a molecular weight of 490.60 g/mol, XLogP of 3.64, 7 rotatable bonds, 3 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]-2,2-dimethyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 44535645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).