6-[[[4-[2-(2-methoxyquinolin-8-yl)propyl]cycloheptyl]methylamino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one

C29H36N4O3 — CID 143189363

IUPAC6-[[[4-[2-(2-methoxyquinolin-8-yl)propyl]cycloheptyl]methylamino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
SMILESCOc1ccc2cccc(C(C)CC3CCCC(CNCc4ccc5c(n4)NC(=O)CO5)CC3)c2n1
InChIInChI=1S/C29H36N4O3/c1-19(24-8-4-7-22-11-14-27(35-2)33-28(22)24)15-20-5-3-6-21(10-9-20)16-30-17-23-12-13-25-29(31-23)32-26(34)18-36-25/h4,7-8,11-14,19-21,30H,3,5-6,9-10,15-18H2,1-2H3,(H,31,32,34)
InChIKeyHMIKOMOBMOKMFR-UHFFFAOYSA-N
MW488.63 g/mol
LogP5.45
Rot. Bonds8

About 6-[[[4-[2-(2-methoxyquinolin-8-yl)propyl]cycloheptyl]methylamino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one

6-[[[4-[2-(2-methoxyquinolin-8-yl)propyl]cycloheptyl]methylamino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one (PubChem CID 143189363) has the molecular formula C29H36N4O3 and a molecular weight of 488.63 g/mol. Its IUPAC name is 6-[[[4-[2-(2-methoxyquinolin-8-yl)propyl]cycloheptyl]methylamino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name6-[[[4-[2-(2-methoxyquinolin-8-yl)propyl]cycloheptyl]methylamino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
PubChem CID143189363
Molecular FormulaC29H36N4O3
Molecular Weight488.63 g/mol
Exact Mass488.28
IUPAC Name6-[[[4-[2-(2-methoxyquinolin-8-yl)propyl]cycloheptyl]methylamino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
SMILESCOc1ccc2cccc(C(C)CC3CCCC(CNCc4ccc5c(n4)NC(=O)CO5)CC3)c2n1
InChIInChI=1S/C29H36N4O3/c1-19(24-8-4-7-22-11-14-27(35-2)33-28(22)24)15-20-5-3-6-21(10-9-20)16-30-17-23-12-13-25-29(31-23)32-26(34)18-36-25/h4,7-8,11-14,19-21,30H,3,5-6,9-10,15-18H2,1-2H3,(H,31,32,34)
InChIKeyHMIKOMOBMOKMFR-UHFFFAOYSA-N
XLogP5.45
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.63
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-[[[(3S,6R)-6-[(1R)-1-amino-2-(7-fluoro-2-methoxyquinolin-8-yl)ethyl]oxan-3-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 67772853
6-[[[3-hydroxy-3-(3-methoxyquinolin-5-yl)-1-piperidin-3-ylpropyl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 69432638
6-[[3-[2-(3-fluoro-6-methoxy-3,4-dihydro-1,5-naphthyridin-4-yl)ethylamino]propylamino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 145130087
2-[3-[(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)methyl]piperidin-1-yl]-1-(2-methoxyquinolin-8-yl)ethanol
CID 58989684
6-[[[(5R)-3-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-7-hydroxyimino-3-azabicyclo[4.1.0]heptan-5-yl]methylamino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 143159682
4-[2-hydroxy-2-[4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-6-methoxy-1,5-naphthyridine-3-carbonitrile
CID 71152646
6-[[[4-[2-(3-chloro-6-methoxy-1,5-naphthyridin-4-yl)-2-hydroxyethyl]-1-bicyclo[2.2.2]octanyl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 71152807
2-[(1R,4R)-1-hydroxy-4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]cyclohex-2-en-1-yl]-N-(2-methylquinolin-8-yl)acetamide
CID 142846468
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
ethane;6-[[[1-[2-(3-hydroxy-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 144500237
6-[[[(3R,4S)-3-fluoro-1-[(2R)-2-hydroxy-2-(2-methoxyquinolin-8-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;dihydrochloride
CID 69058901
1,2-dimethylcyclohexane;ethane;6-ethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 143875784

Frequently Asked Questions

What is the IUPAC name of 6-[[[4-[2-(2-methoxyquinolin-8-yl)propyl]cycloheptyl]methylamino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one?
The IUPAC name of 6-[[[4-[2-(2-methoxyquinolin-8-yl)propyl]cycloheptyl]methylamino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one (CID 143189363) is 6-[[[4-[2-(2-methoxyquinolin-8-yl)propyl]cycloheptyl]methylamino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one.
What is the SMILES notation for 6-[[[4-[2-(2-methoxyquinolin-8-yl)propyl]cycloheptyl]methylamino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one?
The canonical SMILES for 6-[[[4-[2-(2-methoxyquinolin-8-yl)propyl]cycloheptyl]methylamino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one is COc1ccc2cccc(C(C)CC3CCCC(CNCc4ccc5c(n4)NC(=O)CO5)CC3)c2n1.
What is the InChIKey of 6-[[[4-[2-(2-methoxyquinolin-8-yl)propyl]cycloheptyl]methylamino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one?
The InChIKey is HMIKOMOBMOKMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O3/c1-19(24-8-4-7-22-11-14-27(35-2)33-28(22)24)15-20-5-3-6-21(10-9-20)16-30-17-23-12-13-25-29(31-23)32-26(34)18-36-25/h4,7-8,11-14,19-21,30H,3,5-6,9-10,15-18H2,1-2H3,(H,31,32,34).
What are the key properties of 6-[[[4-[2-(2-methoxyquinolin-8-yl)propyl]cycloheptyl]methylamino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one?
6-[[[4-[2-(2-methoxyquinolin-8-yl)propyl]cycloheptyl]methylamino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one has a molecular weight of 488.63 g/mol, XLogP of 5.45, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[[4-[2-(2-methoxyquinolin-8-yl)propyl]cycloheptyl]methylamino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one is sourced from PubChem (CID 143189363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).