(3S)-4-[2-(9-methoxy-2,3-dihydro-[1,4]oxazino[2,3-c]quinolin-1-yl)ethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid

C25H33N3O6 — CID 143875852

IUPAC(3S)-4-[2-(9-methoxy-2,3-dihydro-[1,4]oxazino[2,3-c]quinolin-1-yl)ethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
SMILESCOc1ccc2ncc3c(c2c1)N(CCC1CCN(C(=O)OC(C)(C)C)C[C@H]1C(=O)O)CCO3
InChIInChI=1S/C25H33N3O6/c1-25(2,3)34-24(31)28-10-8-16(19(15-28)23(29)30)7-9-27-11-12-33-21-14-26-20-6-5-17(32-4)13-18(20)22(21)27/h5-6,13-14,16,19H,7-12,15H2,1-4H3,(H,29,30)/t16?,19-/m1/s1
InChIKeyWXOMVGJVFZFGMS-LRTDYKAYSA-N
MW471.55 g/mol
LogP3.79
Rot. Bonds5

About (3S)-4-[2-(9-methoxy-2,3-dihydro-[1,4]oxazino[2,3-c]quinolin-1-yl)ethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid

(3S)-4-[2-(9-methoxy-2,3-dihydro-[1,4]oxazino[2,3-c]quinolin-1-yl)ethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid (PubChem CID 143875852) has the molecular formula C25H33N3O6 and a molecular weight of 471.55 g/mol. Its IUPAC name is (3S)-4-[2-(9-methoxy-2,3-dihydro-[1,4]oxazino[2,3-c]quinolin-1-yl)ethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-4-[2-(9-methoxy-2,3-dihydro-[1,4]oxazino[2,3-c]quinolin-1-yl)ethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
PubChem CID143875852
Molecular FormulaC25H33N3O6
Molecular Weight471.55 g/mol
Exact Mass471.24
IUPAC Name(3S)-4-[2-(9-methoxy-2,3-dihydro-[1,4]oxazino[2,3-c]quinolin-1-yl)ethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
SMILESCOc1ccc2ncc3c(c2c1)N(CCC1CCN(C(=O)OC(C)(C)C)C[C@H]1C(=O)O)CCO3
InChIInChI=1S/C25H33N3O6/c1-25(2,3)34-24(31)28-10-8-16(19(15-28)23(29)30)7-9-27-11-12-33-21-14-26-20-6-5-17(32-4)13-18(20)22(21)27/h5-6,13-14,16,19H,7-12,15H2,1-4H3,(H,29,30)/t16?,19-/m1/s1
InChIKeyWXOMVGJVFZFGMS-LRTDYKAYSA-N
XLogP3.79
TPSA101.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.55
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3S)-4-[2-(9-methoxy-2,3-dihydro-[1,4]oxazino[2,3-c]quinolin-1-yl)ethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 3-(methoxycarbamoyl)-4-[2-(9-methoxy-2,3-dihydro-[1,4]oxazino[2,3-c]quinolin-1-yl)ethyl]piperidine-1-carboxylate
CID 143875912
tert-butyl 4-[2-[(3-hydroxy-6-methoxyquinolin-4-yl)amino]ethyl]-3-(methylsulfonylcarbamoyl)piperidine-1-carboxylate
CID 70961020
tert-butyl (3R,4R)-3-ethenyl-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]piperidine-1-carboxylate
CID 69345737
tert-butyl (3R,4R)-3-(2-hydroxyethyl)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-1-carboxylate
CID 69353248
9-methoxy-1-(piperidin-4-ylmethyl)-2,3-dihydro-[1,4]oxazino[2,3-c]quinoline
CID 143875698
tert-butyl (3R,4R)-3-[(1R)-1,2-dihydroxyethyl]-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]piperidine-1-carboxylate
CID 71052996
tert-butyl (3R,4R)-3-formyl-4-[(3S)-3-hydroxy-3-(3-methoxyquinolin-5-yl)propyl]piperidine-1-carboxylate
CID 87498695
tert-butyl 3-[(6-methoxyquinolin-3-yl)-methylamino]pyrrolidine-1-carboxylate
CID 175300918
tert-butyl (3R,4R)-3-(2,2-dimethyl-1,3-dioxol-4-yl)-4-[3-(3-methoxyquinolin-5-yl)prop-2-enyl]piperidine-1-carboxylate
CID 141248515
(3R,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1,3-oxazol-2-yl)propyl]piperidine-3-carboxylic acid
CID 21347678
(3R,4R)-1-(2-tert-butylsulfanylethyl)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
CID 70173522
(3R,4R)-1-(2-cyclopentylsulfanylethyl)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid;dihydrochloride
CID 70175551

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[2-(9-methoxy-2,3-dihydro-[1,4]oxazino[2,3-c]quinolin-1-yl)ethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-4-[2-(9-methoxy-2,3-dihydro-[1,4]oxazino[2,3-c]quinolin-1-yl)ethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid (CID 143875852) is (3S)-4-[2-(9-methoxy-2,3-dihydro-[1,4]oxazino[2,3-c]quinolin-1-yl)ethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-4-[2-(9-methoxy-2,3-dihydro-[1,4]oxazino[2,3-c]quinolin-1-yl)ethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-4-[2-(9-methoxy-2,3-dihydro-[1,4]oxazino[2,3-c]quinolin-1-yl)ethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid is COc1ccc2ncc3c(c2c1)N(CCC1CCN(C(=O)OC(C)(C)C)C[C@H]1C(=O)O)CCO3.
What is the InChIKey of (3S)-4-[2-(9-methoxy-2,3-dihydro-[1,4]oxazino[2,3-c]quinolin-1-yl)ethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
The InChIKey is WXOMVGJVFZFGMS-LRTDYKAYSA-N. The full InChI is InChI=1S/C25H33N3O6/c1-25(2,3)34-24(31)28-10-8-16(19(15-28)23(29)30)7-9-27-11-12-33-21-14-26-20-6-5-17(32-4)13-18(20)22(21)27/h5-6,13-14,16,19H,7-12,15H2,1-4H3,(H,29,30)/t16?,19-/m1/s1.
What are the key properties of (3S)-4-[2-(9-methoxy-2,3-dihydro-[1,4]oxazino[2,3-c]quinolin-1-yl)ethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
(3S)-4-[2-(9-methoxy-2,3-dihydro-[1,4]oxazino[2,3-c]quinolin-1-yl)ethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid has a molecular weight of 471.55 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[2-(9-methoxy-2,3-dihydro-[1,4]oxazino[2,3-c]quinolin-1-yl)ethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 143875852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).