methyl 5-[[[4-[(5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]methyl]-2-hydroxybenzoate

C32H40N4O4 — CID 143769540

IUPACmethyl 5-[[[4-[(5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]methyl]-2-hydroxybenzoate
SMILESCOC(=O)c1cc(CNc2nc3ccccc3n(C3CC4CC[C@@H](C3)N4C3CCCCCCC3)c2=O)ccc1O
InChIInChI=1S/C32H40N4O4/c1-40-32(39)26-17-21(13-16-29(26)37)20-33-30-31(38)36(28-12-8-7-11-27(28)34-30)25-18-23-14-15-24(19-25)35(23)22-9-5-3-2-4-6-10-22/h7-8,11-13,16-17,22-25,37H,2-6,9-10,14-15,18-20H2,1H3,(H,33,34)/t23-,24?,25?/m0/s1
InChIKeyYDDOZIKSGLVLSG-KAVZGVEFSA-N
MW544.70 g/mol
LogP5.78
Rot. Bonds6

About methyl 5-[[[4-[(5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]methyl]-2-hydroxybenzoate

methyl 5-[[[4-[(5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]methyl]-2-hydroxybenzoate (PubChem CID 143769540) has the molecular formula C32H40N4O4 and a molecular weight of 544.70 g/mol. Its IUPAC name is methyl 5-[[[4-[(5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]methyl]-2-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 5-[[[4-[(5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]methyl]-2-hydroxybenzoate
PubChem CID143769540
Molecular FormulaC32H40N4O4
Molecular Weight544.70 g/mol
Exact Mass544.30
IUPAC Namemethyl 5-[[[4-[(5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]methyl]-2-hydroxybenzoate
SMILESCOC(=O)c1cc(CNc2nc3ccccc3n(C3CC4CC[C@@H](C3)N4C3CCCCCCC3)c2=O)ccc1O
InChIInChI=1S/C32H40N4O4/c1-40-32(39)26-17-21(13-16-29(26)37)20-33-30-31(38)36(28-12-8-7-11-27(28)34-30)25-18-23-14-15-24(19-25)35(23)22-9-5-3-2-4-6-10-22/h7-8,11-13,16-17,22-25,37H,2-6,9-10,14-15,18-20H2,1H3,(H,33,34)/t23-,24?,25?/m0/s1
InChIKeyYDDOZIKSGLVLSG-KAVZGVEFSA-N
XLogP5.78
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.70
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 5-[[[4-[(5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]methyl]-2-hydroxybenzoate with MolForge

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Launch Full Analysis

Related Compounds

3-(2-aminoethylamino)-1-(8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl)quinoxalin-2-one
CID 66819363
tert-butyl 2-[2-[[4-(8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl)-3-oxoquinoxalin-2-yl]amino]ethylamino]acetate
CID 66818867
methyl 1-[[4-(8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl)-3-oxoquinoxalin-2-yl]amino]cyclohexane-1-carboxylate
CID 66819423
(2S)-2-[[4-[(5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]-3-hydroxypropanoic acid
CID 146238966
ethyl 4-(9-cyclononyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-oxoquinoxaline-2-carboxylate
CID 66819528
ethyl 1-[2-[[4-(8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl)-3-oxoquinoxalin-2-yl]amino]ethyl]pyrrolidine-3-carboxylate
CID 146238911
tert-butyl 2-[(2-amino-2-oxoethyl)-[2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]ethyl]amino]acetate
CID 59451309
methyl 2-[[4-(8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl)-3-oxoquinoxaline-2-carbonyl]amino]propanoate
CID 66819187
3-chloro-1-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]quinoxalin-2-one;2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]-2-methylpropanoic acid;methyl 2-amino-2-methylpropanoate;hydrochloride
CID 157404780
3-(benzylamino)-1-(1-cyclooctylpiperidin-4-yl)quinoxalin-2-one
CID 59450940
sodium;4-[(1R,5S)-8-cyclononyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid;ethyl 4-[(1R,5S)-8-cyclononyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate;hydroxide
CID 157395332
3-(4-acetylpiperidin-1-yl)-1-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]quinoxalin-2-one
CID 118919113

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[[4-[(5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]methyl]-2-hydroxybenzoate?
The IUPAC name of methyl 5-[[[4-[(5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]methyl]-2-hydroxybenzoate (CID 143769540) is methyl 5-[[[4-[(5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]methyl]-2-hydroxybenzoate.
What is the SMILES notation for methyl 5-[[[4-[(5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]methyl]-2-hydroxybenzoate?
The canonical SMILES for methyl 5-[[[4-[(5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]methyl]-2-hydroxybenzoate is COC(=O)c1cc(CNc2nc3ccccc3n(C3CC4CC[C@@H](C3)N4C3CCCCCCC3)c2=O)ccc1O.
What is the InChIKey of methyl 5-[[[4-[(5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]methyl]-2-hydroxybenzoate?
The InChIKey is YDDOZIKSGLVLSG-KAVZGVEFSA-N. The full InChI is InChI=1S/C32H40N4O4/c1-40-32(39)26-17-21(13-16-29(26)37)20-33-30-31(38)36(28-12-8-7-11-27(28)34-30)25-18-23-14-15-24(19-25)35(23)22-9-5-3-2-4-6-10-22/h7-8,11-13,16-17,22-25,37H,2-6,9-10,14-15,18-20H2,1H3,(H,33,34)/t23-,24?,25?/m0/s1.
What are the key properties of methyl 5-[[[4-[(5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]methyl]-2-hydroxybenzoate?
methyl 5-[[[4-[(5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]methyl]-2-hydroxybenzoate has a molecular weight of 544.70 g/mol, XLogP of 5.78, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[[4-[(5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]methyl]-2-hydroxybenzoate is sourced from PubChem (CID 143769540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).