benzyl (2R)-2-amino-3-hydroxypropanoate;benzyl (2R)-2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]-3-hydroxypropanoate;3-chloro-1-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]quinoxalin-2-one;(2R)-2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]-3-hydroxypropanoic acid;trihydrochloride

C92H124Cl4N12O12 — CID 158710925

IUPACbenzyl (2R)-2-amino-3-hydroxypropanoate;benzyl (2R)-2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]-3-hydroxypropanoate;3-chloro-1-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]quinoxalin-2-one;(2R)-2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]-3-hydroxypropanoic acid;trihydrochloride
SMILESCl.Cl.Cl.N[C@H](CO)C(=O)OCc1ccccc1.O=C(O)[C@@H](CO)Nc1nc2ccccc2n(C2C[C@H]3CC[C@@H](C2)N3C2CCCCCCC2)c1=O.O=C(OCc1ccccc1)[C@@H](CO)Nc1nc2ccccc2n(C2C[C@H]3CC[C@@H](C2)N3C2CCCCCCC2)c1=O.O=c1c(Cl)nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2C1CCCCCCC1
InChIInChI=1S/C33H42N4O4.C26H36N4O4.C23H30ClN3O.C10H13NO3.3ClH/c38-21-29(33(40)41-22-23-11-5-4-6-12-23)35-31-32(39)37(30-16-10-9-15-28(30)34-31)27-19-25-17-18-26(20-27)36(25)24-13-7-2-1-3-8-14-24;31-16-22(26(33)34)28-24-25(32)30(23-11-7-6-10-21(23)27-24)20-14-18-12-13-19(15-20)29(18)17-8-4-2-1-3-5-9-17;24-22-23(28)27(21-11-7-6-10-20(21)25-22)19-14-17-12-13-18(15-19)26(17)16-8-4-2-1-3-5-9-16;11-9(6-12)10(13)14-7-8-4-2-1-3-5-8;;;/h4-6,9-12,15-16,24-27,29,38H,1-3,7-8,13-14,17-22H2,(H,34,35);6-7,10-11,17-20,22,31H,1-5,8-9,12-16H2,(H,27,28)(H,33,34);6-7,10-11,16-19H,1-5,8-9,12-15H2;1-5,9,12H,6-7,11H2;3*1H/t25-,26+,27?,29-;18-,19+,20?,22-;17-,18+,19?;9-;;;/m11.1.../s1
InChIKeyVQUAOSCFNWRTIY-XFWIXFNKSA-N
MW1731.89 g/mol
LogP15.37
Rot. Bonds20

About benzyl (2R)-2-amino-3-hydroxypropanoate;benzyl (2R)-2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]-3-hydroxypropanoate;3-chloro-1-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]quinoxalin-2-one;(2R)-2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]-3-hydroxypropanoic acid;trihydrochloride

benzyl (2R)-2-amino-3-hydroxypropanoate;benzyl (2R)-2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]-3-hydroxypropanoate;3-chloro-1-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]quinoxalin-2-one;(2R)-2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]-3-hydroxypropanoic acid;trihydrochloride (PubChem CID 158710925) has the molecular formula C92H124Cl4N12O12 and a molecular weight of 1731.89 g/mol. Its IUPAC name is benzyl (2R)-2-amino-3-hydroxypropanoate;benzyl (2R)-2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]-3-hydroxypropanoate;3-chloro-1-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]quinoxalin-2-one;(2R)-2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]-3-hydroxypropanoic acid;trihydrochloride.

Molecular Properties

Compound Namebenzyl (2R)-2-amino-3-hydroxypropanoate;benzyl (2R)-2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]-3-hydroxypropanoate;3-chloro-1-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]quinoxalin-2-one;(2R)-2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]-3-hydroxypropanoic acid;trihydrochloride
PubChem CID158710925
Molecular FormulaC92H124Cl4N12O12
Molecular Weight1731.89 g/mol
Exact Mass1728.82
IUPAC Namebenzyl (2R)-2-amino-3-hydroxypropanoate;benzyl (2R)-2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]-3-hydroxypropanoate;3-chloro-1-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]quinoxalin-2-one;(2R)-2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]-3-hydroxypropanoic acid;trihydrochloride
SMILESCl.Cl.Cl.N[C@H](CO)C(=O)OCc1ccccc1.O=C(O)[C@@H](CO)Nc1nc2ccccc2n(C2C[C@H]3CC[C@@H](C2)N3C2CCCCCCC2)c1=O.O=C(OCc1ccccc1)[C@@H](CO)Nc1nc2ccccc2n(C2C[C@H]3CC[C@@H](C2)N3C2CCCCCCC2)c1=O.O=c1c(Cl)nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2C1CCCCCCC1
InChIInChI=1S/C33H42N4O4.C26H36N4O4.C23H30ClN3O.C10H13NO3.3ClH/c38-21-29(33(40)41-22-23-11-5-4-6-12-23)35-31-32(39)37(30-16-10-9-15-28(30)34-31)27-19-25-17-18-26(20-27)36(25)24-13-7-2-1-3-8-14-24;31-16-22(26(33)34)28-24-25(32)30(23-11-7-6-10-21(23)27-24)20-14-18-12-13-19(15-20)29(18)17-8-4-2-1-3-5-9-17;24-22-23(28)27(21-11-7-6-10-20(21)25-22)19-14-17-12-13-18(15-19)26(17)16-8-4-2-1-3-5-9-16;11-9(6-12)10(13)14-7-8-4-2-1-3-5-8;;;/h4-6,9-12,15-16,24-27,29,38H,1-3,7-8,13-14,17-22H2,(H,34,35);6-7,10-11,17-20,22,31H,1-5,8-9,12-16H2,(H,27,28)(H,33,34);6-7,10-11,16-19H,1-5,8-9,12-15H2;1-5,9,12H,6-7,11H2;3*1H/t25-,26+,27?,29-;18-,19+,20?,22-;17-,18+,19?;9-;;;/m11.1.../s1
InChIKeyVQUAOSCFNWRTIY-XFWIXFNKSA-N
XLogP15.37
TPSA315.06 Ų
H-Bond Donors7
H-Bond Acceptors23
Rotatable Bonds20
Heavy Atoms120
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001731.89
LogP ≤ 515.37
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1023

Analyze benzyl (2R)-2-amino-3-hydroxypropanoate;benzyl (2R)-2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]-3-hydroxypropanoate;3-chloro-1-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]quinoxalin-2-one;(2R)-2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]-3-hydroxypropanoic acid;trihydrochloride with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-amino-3-hydroxypropanamide;3-chloro-1-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]quinoxalin-2-one;(2S)-2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]-3-hydroxypropanamide;dihydrochloride
CID 157156261
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-(2-aminoethylamino)-1-(8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl)quinoxalin-2-one
CID 66819363
sodium;3-chloro-1-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]quinoxalin-2-one;1-[2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]ethyl]piperidine-4-carboxylic acid;ethyl 1-(2-aminoethyl)piperidine-4-carboxylate;ethyl 1-[2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]ethyl]piperidine-4-carboxylate;hydroxide
CID 157208396
methyl 1-[[4-(8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl)-3-oxoquinoxalin-2-yl]amino]cyclohexane-1-carboxylate
CID 66819423
ethyl 4-(9-cyclononyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-oxoquinoxaline-2-carboxylate
CID 66819528
(2S)-3-[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-2-phenylpropanoic acid
CID 159319882
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
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 2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carbonyl]amino]-4-methylpentanoate
CID 59451185
4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-N-[1-(3-methoxyoxiran-2-yl)-2-phenylethyl]-3-oxoquinoxaline-2-carboxamide
CID 163785997
methyl 2-[[4-(8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl)-3-oxoquinoxaline-2-carbonyl]amino]propanoate
CID 66819187

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-amino-3-hydroxypropanoate;benzyl (2R)-2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]-3-hydroxypropanoate;3-chloro-1-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]quinoxalin-2-one;(2R)-2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]-3-hydroxypropanoic acid;trihydrochloride?
The IUPAC name of benzyl (2R)-2-amino-3-hydroxypropanoate;benzyl (2R)-2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]-3-hydroxypropanoate;3-chloro-1-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]quinoxalin-2-one;(2R)-2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]-3-hydroxypropanoic acid;trihydrochloride (CID 158710925) is benzyl (2R)-2-amino-3-hydroxypropanoate;benzyl (2R)-2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]-3-hydroxypropanoate;3-chloro-1-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]quinoxalin-2-one;(2R)-2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]-3-hydroxypropanoic acid;trihydrochloride.
What is the SMILES notation for benzyl (2R)-2-amino-3-hydroxypropanoate;benzyl (2R)-2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]-3-hydroxypropanoate;3-chloro-1-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]quinoxalin-2-one;(2R)-2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]-3-hydroxypropanoic acid;trihydrochloride?
The canonical SMILES for benzyl (2R)-2-amino-3-hydroxypropanoate;benzyl (2R)-2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]-3-hydroxypropanoate;3-chloro-1-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]quinoxalin-2-one;(2R)-2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]-3-hydroxypropanoic acid;trihydrochloride is Cl.Cl.Cl.N[C@H](CO)C(=O)OCc1ccccc1.O=C(O)[C@@H](CO)Nc1nc2ccccc2n(C2C[C@H]3CC[C@@H](C2)N3C2CCCCCCC2)c1=O.O=C(OCc1ccccc1)[C@@H](CO)Nc1nc2ccccc2n(C2C[C@H]3CC[C@@H](C2)N3C2CCCCCCC2)c1=O.O=c1c(Cl)nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2C1CCCCCCC1.
What is the InChIKey of benzyl (2R)-2-amino-3-hydroxypropanoate;benzyl (2R)-2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]-3-hydroxypropanoate;3-chloro-1-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]quinoxalin-2-one;(2R)-2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]-3-hydroxypropanoic acid;trihydrochloride?
The InChIKey is VQUAOSCFNWRTIY-XFWIXFNKSA-N. The full InChI is InChI=1S/C33H42N4O4.C26H36N4O4.C23H30ClN3O.C10H13NO3.3ClH/c38-21-29(33(40)41-22-23-11-5-4-6-12-23)35-31-32(39)37(30-16-10-9-15-28(30)34-31)27-19-25-17-18-26(20-27)36(25)24-13-7-2-1-3-8-14-24;31-16-22(26(33)34)28-24-25(32)30(23-11-7-6-10-21(23)27-24)20-14-18-12-13-19(15-20)29(18)17-8-4-2-1-3-5-9-17;24-22-23(28)27(21-11-7-6-10-20(21)25-22)19-14-17-12-13-18(15-19)26(17)16-8-4-2-1-3-5-9-16;11-9(6-12)10(13)14-7-8-4-2-1-3-5-8;;;/h4-6,9-12,15-16,24-27,29,38H,1-3,7-8,13-14,17-22H2,(H,34,35);6-7,10-11,17-20,22,31H,1-5,8-9,12-16H2,(H,27,28)(H,33,34);6-7,10-11,16-19H,1-5,8-9,12-15H2;1-5,9,12H,6-7,11H2;3*1H/t25-,26+,27?,29-;18-,19+,20?,22-;17-,18+,19?;9-;;;/m11.1.../s1.
What are the key properties of benzyl (2R)-2-amino-3-hydroxypropanoate;benzyl (2R)-2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]-3-hydroxypropanoate;3-chloro-1-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]quinoxalin-2-one;(2R)-2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]-3-hydroxypropanoic acid;trihydrochloride?
benzyl (2R)-2-amino-3-hydroxypropanoate;benzyl (2R)-2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]-3-hydroxypropanoate;3-chloro-1-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]quinoxalin-2-one;(2R)-2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]-3-hydroxypropanoic acid;trihydrochloride has a molecular weight of 1731.89 g/mol, XLogP of 15.37, 20 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-amino-3-hydroxypropanoate;benzyl (2R)-2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]-3-hydroxypropanoate;3-chloro-1-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]quinoxalin-2-one;(2R)-2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]-3-hydroxypropanoic acid;trihydrochloride is sourced from PubChem (CID 158710925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).