6-[[[1-[2-(6-chloro-3-methoxyquinoxalin-5-yl)-2-hydroxyethyl]piperidin-3-yl]methylamino]methyl]-4H-1,4-benzoxazin-3-one

C26H30ClN5O4 — CID 58989635

IUPAC6-[[[1-[2-(6-chloro-3-methoxyquinoxalin-5-yl)-2-hydroxyethyl]piperidin-3-yl]methylamino]methyl]-4H-1,4-benzoxazin-3-one
SMILESCOc1cnc2ccc(Cl)c(C(O)CN3CCCC(CNCc4ccc5c(c4)NC(=O)CO5)C3)c2n1
InChIInChI=1S/C26H30ClN5O4/c1-35-24-12-29-19-6-5-18(27)25(26(19)31-24)21(33)14-32-8-2-3-17(13-32)11-28-10-16-4-7-22-20(9-16)30-23(34)15-36-22/h4-7,9,12,17,21,28,33H,2-3,8,10-11,13-15H2,1H3,(H,30,34)
InChIKeyPRCFUFITWYIUAF-UHFFFAOYSA-N
MW512.01 g/mol
LogP3.16
Rot. Bonds8

About 6-[[[1-[2-(6-chloro-3-methoxyquinoxalin-5-yl)-2-hydroxyethyl]piperidin-3-yl]methylamino]methyl]-4H-1,4-benzoxazin-3-one

6-[[[1-[2-(6-chloro-3-methoxyquinoxalin-5-yl)-2-hydroxyethyl]piperidin-3-yl]methylamino]methyl]-4H-1,4-benzoxazin-3-one (PubChem CID 58989635) has the molecular formula C26H30ClN5O4 and a molecular weight of 512.01 g/mol. Its IUPAC name is 6-[[[1-[2-(6-chloro-3-methoxyquinoxalin-5-yl)-2-hydroxyethyl]piperidin-3-yl]methylamino]methyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[[[1-[2-(6-chloro-3-methoxyquinoxalin-5-yl)-2-hydroxyethyl]piperidin-3-yl]methylamino]methyl]-4H-1,4-benzoxazin-3-one
PubChem CID58989635
Molecular FormulaC26H30ClN5O4
Molecular Weight512.01 g/mol
Exact Mass511.20
IUPAC Name6-[[[1-[2-(6-chloro-3-methoxyquinoxalin-5-yl)-2-hydroxyethyl]piperidin-3-yl]methylamino]methyl]-4H-1,4-benzoxazin-3-one
SMILESCOc1cnc2ccc(Cl)c(C(O)CN3CCCC(CNCc4ccc5c(c4)NC(=O)CO5)C3)c2n1
InChIInChI=1S/C26H30ClN5O4/c1-35-24-12-29-19-6-5-18(27)25(26(19)31-24)21(33)14-32-8-2-3-17(13-32)11-28-10-16-4-7-22-20(9-16)30-23(34)15-36-22/h4-7,9,12,17,21,28,33H,2-3,8,10-11,13-15H2,1H3,(H,30,34)
InChIKeyPRCFUFITWYIUAF-UHFFFAOYSA-N
XLogP3.16
TPSA108.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.01
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 6-[[[1-[2-(6-chloro-3-methoxyquinoxalin-5-yl)-2-hydroxyethyl]piperidin-3-yl]methylamino]methyl]-4H-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-[[[1-[2-hydroxy-2-(3-methoxyquinoxalin-5-yl)ethyl]piperidin-3-yl]methylamino]methyl]-4H-1,4-benzothiazin-3-one
CID 58989647
6-[[[4-[2-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]morpholin-2-yl]methylamino]methyl]-4H-1,4-benzoxazin-3-one
CID 58989584
2-[3-[(1,3-benzodioxol-5-ylmethylamino)methyl]piperidin-1-yl]-1-(3-chloro-6-methoxyquinolin-4-yl)ethanol
CID 58989608
6-[[[8-[2-(6-chloro-3-methoxyquinoxalin-5-yl)-2-hydroxyethyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 58989579
6-[[[8-[2-hydroxy-2-(3-methoxyquinoxalin-5-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]methyl]-4H-1,4-benzoxazin-3-one
CID 58989649
6-[[[3-(7-chloro-2-methoxyquinolin-8-yl)-3-hydroxy-1-piperidin-3-ylpropyl]amino]methyl]-4H-1,4-benzoxazin-3-one
CID 69402730
6-[[[8-[2-(3-chloro-6-methoxyquinolin-4-yl)-2-hydroxyethyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]methyl]-4H-1,4-benzoxazin-3-one
CID 58989682
6-[[[1-[2-(3-chloro-6-methoxyquinolin-4-yl)-2-hydroxyethyl]piperidin-3-yl]methylamino]methyl]-7-fluoro-4H-1,4-benzothiazin-3-one
CID 58989612
6-[[(1-methylpiperidin-2-yl)methylamino]methyl]-4H-1,4-benzoxazin-3-one
CID 103075519
6-[[[4-[2-(3-chloro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-1-bicyclo[2.2.2]octanyl]amino]methyl]-4H-1,4-benzoxazin-3-one
CID 71181315
4-[2-[3-[[(7-chloro-3-methylidene-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]methyl]piperidin-1-yl]ethyl]-6-methoxypyrido[2,3-b]pyrazin-3-one
CID 143612684
2-[(3S)-3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)methyl]piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol
CID 58603135

Frequently Asked Questions

What is the IUPAC name of 6-[[[1-[2-(6-chloro-3-methoxyquinoxalin-5-yl)-2-hydroxyethyl]piperidin-3-yl]methylamino]methyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[[[1-[2-(6-chloro-3-methoxyquinoxalin-5-yl)-2-hydroxyethyl]piperidin-3-yl]methylamino]methyl]-4H-1,4-benzoxazin-3-one (CID 58989635) is 6-[[[1-[2-(6-chloro-3-methoxyquinoxalin-5-yl)-2-hydroxyethyl]piperidin-3-yl]methylamino]methyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[[[1-[2-(6-chloro-3-methoxyquinoxalin-5-yl)-2-hydroxyethyl]piperidin-3-yl]methylamino]methyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[[[1-[2-(6-chloro-3-methoxyquinoxalin-5-yl)-2-hydroxyethyl]piperidin-3-yl]methylamino]methyl]-4H-1,4-benzoxazin-3-one is COc1cnc2ccc(Cl)c(C(O)CN3CCCC(CNCc4ccc5c(c4)NC(=O)CO5)C3)c2n1.
What is the InChIKey of 6-[[[1-[2-(6-chloro-3-methoxyquinoxalin-5-yl)-2-hydroxyethyl]piperidin-3-yl]methylamino]methyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is PRCFUFITWYIUAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN5O4/c1-35-24-12-29-19-6-5-18(27)25(26(19)31-24)21(33)14-32-8-2-3-17(13-32)11-28-10-16-4-7-22-20(9-16)30-23(34)15-36-22/h4-7,9,12,17,21,28,33H,2-3,8,10-11,13-15H2,1H3,(H,30,34).
What are the key properties of 6-[[[1-[2-(6-chloro-3-methoxyquinoxalin-5-yl)-2-hydroxyethyl]piperidin-3-yl]methylamino]methyl]-4H-1,4-benzoxazin-3-one?
6-[[[1-[2-(6-chloro-3-methoxyquinoxalin-5-yl)-2-hydroxyethyl]piperidin-3-yl]methylamino]methyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 512.01 g/mol, XLogP of 3.16, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[[1-[2-(6-chloro-3-methoxyquinoxalin-5-yl)-2-hydroxyethyl]piperidin-3-yl]methylamino]methyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 58989635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).