(10aR)-9-bromo-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one;(10aR)-9-[(4-methylcyclohexyl)amino]-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one;(8S)-N-[[(3R)-5-[(4-aminocyclohexyl)methyl]-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine;tert-butyl (3R)-3-formyl-5-[(4-methylcyclohexyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl (3R)-3-(hydroxymethyl)-5-[(4-methylcyclohexyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl N-[4-[[(7R)-7-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]methyl]cyclohexyl]carbamate

C133H185BrN14O12 — CID 162204124

About (10aR)-9-bromo-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one;(10aR)-9-[(4-methylcyclohexyl)amino]-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one;(8S)-N-[[(3R)-5-[(4-aminocyclohexyl)methyl]-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine;tert-butyl (3R)-3-formyl-5-[(4-methylcyclohexyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl (3R)-3-(hydroxymethyl)-5-[(4-methylcyclohexyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl N-[4-[[(7R)-7-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]methyl]cyclohexyl]carbamate

(10aR)-9-bromo-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one;(10aR)-9-[(4-methylcyclohexyl)amino]-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one;(8S)-N-[[(3R)-5-[(4-aminocyclohexyl)methyl]-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine;tert-butyl (3R)-3-formyl-5-[(4-methylcyclohexyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl (3R)-3-(hydroxymethyl)-5-[(4-methylcyclohexyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl N-[4-[[(7R)-7-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]methyl]cyclohexyl]carbamate (PubChem CID 162204124) has the molecular formula C133H185BrN14O12 and a molecular weight of 2251.93 g/mol. Its IUPAC name is (10aR)-9-bromo-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one;(10aR)-9-[(4-methylcyclohexyl)amino]-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one;(8S)-N-[[(3R)-5-[(4-aminocyclohexyl)methyl]-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine;tert-butyl (3R)-3-formyl-5-[(4-methylcyclohexyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl (3R)-3-(hydroxymethyl)-5-[(4-methylcyclohexyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl N-[4-[[(7R)-7-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]methyl]cyclohexyl]carbamate.

Molecular Properties

• Compound Name: (10aR)-9-bromo-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one;(10aR)-9-[(4-methylcyclohexyl)amino]-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one;(8S)-N-[[(3R)-5-[(4-aminocyclohexyl)methyl]-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine;tert-butyl (3R)-3-formyl-5-[(4-methylcyclohexyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl (3R)-3-(hydroxymethyl)-5-[(4-methylcyclohexyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl N-[4-[[(7R)-7-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]methyl]cyclohexyl]carbamate
• PubChem CID: 162204124
• Molecular Formula: C133H185BrN14O12
• Molecular Weight: 2251.93 g/mol
• Exact Mass: 2249.35
• IUPAC Name: (10aR)-9-bromo-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one;(10aR)-9-[(4-methylcyclohexyl)amino]-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one;(8S)-N-[[(3R)-5-[(4-aminocyclohexyl)methyl]-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine;tert-butyl (3R)-3-formyl-5-[(4-methylcyclohexyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl (3R)-3-(hydroxymethyl)-5-[(4-methylcyclohexyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl N-[4-[[(7R)-7-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]methyl]cyclohexyl]carbamate
• SMILES: CC1CCC(Nc2cccc3c2C[C@@H]2COC(=O)N2C3)CC1.CC1CCC(Nc2cccc3c2C[C@H](C=O)N(C(=O)OC(C)(C)C)C3)CC1.CC1CCC(Nc2cccc3c2C[C@H](CO)N(C(=O)OC(C)(C)C)C3)CC1.CN(C[C@@H]1CCc2cccc(CC3CCC(NC(=O)OC(C)(C)C)CC3)c2C1)[C@H]1CCCc2cccnc21.CN(C[C@H]1Cc2c(cccc2CC2CCC(N)CC2)CN1)[C@H]1CCCc2cccnc21.O=C1OC[C@H]2Cc3c(Br)cccc3CN12
• InChI: InChI=1S/C33H47N3O2.C27H38N4.C22H34N2O3.C22H32N2O3.C18H24N2O2.C11H10BrNO2/c1-33(2,3)38-32(37)35-28-17-14-23(15-18-28)20-27-10-5-8-25-16-13-24(21-29(25)27)22-36(4)30-12-6-9-26-11-7-19-34-31(26)30;1-31(26-9-3-5-20-8-4-14-29-27(20)26)18-24-16-25-21(6-2-7-22(25)17-30-24)15-19-10-12-23(28)13-11-19;2*1-15-8-10-17(11-9-15)23-20-7-5-6-16-13-24(18(14-25)12-19(16)20)21(26)27-22(2,3)4;1-12-5-7-14(8-6-12)19-17-4-2-3-13-10-20-15(9-16(13)17)11-22-18(20)21;12-10-3-1-2-7-5-13-8(4-9(7)10)6-15-11(13)14/h5,7-8,10-11,19,23-24,28,30H,6,9,12-18,20-22H2,1-4H3,(H,35,37);2,4,6-8,14,19,23-24,26,30H,3,5,9-13,15-18,28H2,1H3;5-7,15,17-18,23,25H,8-14H2,1-4H3;5-7,14-15,17-18,23H,8-13H2,1-4H3;2-4,12,14-15,19H,5-11H2,1H3;1-3,8H,4-6H2/t23?,24-,28?,30+;19?,23?,24-,26+;2*15?,17?,18-;12?,14?,15-;8-/m111111/s1
• InChIKey: ZRYTVHDMLUGJIA-BDPGHYRYSA-N
• XLogP: 25.74
• TPSA: 300.19 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 21
• Rotatable Bonds: 19
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2251.93
LogP ≤ 5	25.74
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (10aR)-9-bromo-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one;(10aR)-9-[(4-methylcyclohexyl)amino]-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one;(8S)-N-[[(3R)-5-[(4-aminocyclohexyl)methyl]-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine;tert-butyl (3R)-3-formyl-5-[(4-methylcyclohexyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl (3R)-3-(hydroxymethyl)-5-[(4-methylcyclohexyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl N-[4-[[(7R)-7-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]methyl]cyclohexyl]carbamate?

The IUPAC name of (10aR)-9-bromo-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one;(10aR)-9-[(4-methylcyclohexyl)amino]-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one;(8S)-N-[[(3R)-5-[(4-aminocyclohexyl)methyl]-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine;tert-butyl (3R)-3-formyl-5-[(4-methylcyclohexyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl (3R)-3-(hydroxymethyl)-5-[(4-methylcyclohexyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl N-[4-[[(7R)-7-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]methyl]cyclohexyl]carbamate (CID 162204124) is (10aR)-9-bromo-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one;(10aR)-9-[(4-methylcyclohexyl)amino]-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one;(8S)-N-[[(3R)-5-[(4-aminocyclohexyl)methyl]-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine;tert-butyl (3R)-3-formyl-5-[(4-methylcyclohexyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl (3R)-3-(hydroxymethyl)-5-[(4-methylcyclohexyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl N-[4-[[(7R)-7-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]methyl]cyclohexyl]carbamate.

What is the SMILES notation for (10aR)-9-bromo-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one;(10aR)-9-[(4-methylcyclohexyl)amino]-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one;(8S)-N-[[(3R)-5-[(4-aminocyclohexyl)methyl]-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine;tert-butyl (3R)-3-formyl-5-[(4-methylcyclohexyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl (3R)-3-(hydroxymethyl)-5-[(4-methylcyclohexyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl N-[4-[[(7R)-7-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]methyl]cyclohexyl]carbamate?

The canonical SMILES for (10aR)-9-bromo-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one;(10aR)-9-[(4-methylcyclohexyl)amino]-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one;(8S)-N-[[(3R)-5-[(4-aminocyclohexyl)methyl]-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine;tert-butyl (3R)-3-formyl-5-[(4-methylcyclohexyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl (3R)-3-(hydroxymethyl)-5-[(4-methylcyclohexyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl N-[4-[[(7R)-7-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]methyl]cyclohexyl]carbamate is CC1CCC(Nc2cccc3c2C[C@@H]2COC(=O)N2C3)CC1.CC1CCC(Nc2cccc3c2C[C@H](C=O)N(C(=O)OC(C)(C)C)C3)CC1.CC1CCC(Nc2cccc3c2C[C@H](CO)N(C(=O)OC(C)(C)C)C3)CC1.CN(C[C@@H]1CCc2cccc(CC3CCC(NC(=O)OC(C)(C)C)CC3)c2C1)[C@H]1CCCc2cccnc21.CN(C[C@H]1Cc2c(cccc2CC2CCC(N)CC2)CN1)[C@H]1CCCc2cccnc21.O=C1OC[C@H]2Cc3c(Br)cccc3CN12.

What is the InChIKey of (10aR)-9-bromo-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one;(10aR)-9-[(4-methylcyclohexyl)amino]-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one;(8S)-N-[[(3R)-5-[(4-aminocyclohexyl)methyl]-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine;tert-butyl (3R)-3-formyl-5-[(4-methylcyclohexyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl (3R)-3-(hydroxymethyl)-5-[(4-methylcyclohexyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl N-[4-[[(7R)-7-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]methyl]cyclohexyl]carbamate?

The InChIKey is ZRYTVHDMLUGJIA-BDPGHYRYSA-N. The full InChI is InChI=1S/C33H47N3O2.C27H38N4.C22H34N2O3.C22H32N2O3.C18H24N2O2.C11H10BrNO2/c1-33(2,3)38-32(37)35-28-17-14-23(15-18-28)20-27-10-5-8-25-16-13-24(21-29(25)27)22-36(4)30-12-6-9-26-11-7-19-34-31(26)30;1-31(26-9-3-5-20-8-4-14-29-27(20)26)18-24-16-25-21(6-2-7-22(25)17-30-24)15-19-10-12-23(28)13-11-19;2*1-15-8-10-17(11-9-15)23-20-7-5-6-16-13-24(18(14-25)12-19(16)20)21(26)27-22(2,3)4;1-12-5-7-14(8-6-12)19-17-4-2-3-13-10-20-15(9-16(13)17)11-22-18(20)21;12-10-3-1-2-7-5-13-8(4-9(7)10)6-15-11(13)14/h5,7-8,10-11,19,23-24,28,30H,6,9,12-18,20-22H2,1-4H3,(H,35,37);2,4,6-8,14,19,23-24,26,30H,3,5,9-13,15-18,28H2,1H3;5-7,15,17-18,23,25H,8-14H2,1-4H3;5-7,14-15,17-18,23H,8-13H2,1-4H3;2-4,12,14-15,19H,5-11H2,1H3;1-3,8H,4-6H2/t23?,24-,28?,30+;19?,23?,24-,26+;2*15?,17?,18-;12?,14?,15-;8-/m111111/s1.

What are the key properties of (10aR)-9-bromo-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one;(10aR)-9-[(4-methylcyclohexyl)amino]-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one;(8S)-N-[[(3R)-5-[(4-aminocyclohexyl)methyl]-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine;tert-butyl (3R)-3-formyl-5-[(4-methylcyclohexyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl (3R)-3-(hydroxymethyl)-5-[(4-methylcyclohexyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl N-[4-[[(7R)-7-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]methyl]cyclohexyl]carbamate?

(10aR)-9-bromo-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one;(10aR)-9-[(4-methylcyclohexyl)amino]-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one;(8S)-N-[[(3R)-5-[(4-aminocyclohexyl)methyl]-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine;tert-butyl (3R)-3-formyl-5-[(4-methylcyclohexyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl (3R)-3-(hydroxymethyl)-5-[(4-methylcyclohexyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl N-[4-[[(7R)-7-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]methyl]cyclohexyl]carbamate has a molecular weight of 2251.93 g/mol, XLogP of 25.74, 19 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (10aR)-9-bromo-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one;(10aR)-9-[(4-methylcyclohexyl)amino]-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one;(8S)-N-[[(3R)-5-[(4-aminocyclohexyl)methyl]-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine;tert-butyl (3R)-3-formyl-5-[(4-methylcyclohexyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl (3R)-3-(hydroxymethyl)-5-[(4-methylcyclohexyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl N-[4-[[(7R)-7-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]methyl]cyclohexyl]carbamate is sourced from PubChem (CID 162204124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).