3-[(4-tert-butylcyclohexyl)amino]isoquinoline-6-carboxylic acid;4-[2-[3-[(4-tert-butylcyclohexyl)amino]isoquinolin-6-yl]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylic acid;methyl 4-[2-[3-[(4-tert-butylcyclohexyl)amino]isoquinolin-6-yl]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylate

C81H108N6O8 — CID 158234786

IUPAC3-[(4-tert-butylcyclohexyl)amino]isoquinoline-6-carboxylic acid;4-[2-[3-[(4-tert-butylcyclohexyl)amino]isoquinolin-6-yl]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylic acid;methyl 4-[2-[3-[(4-tert-butylcyclohexyl)amino]isoquinolin-6-yl]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylate
SMILESCC(C)(C)C1CCC(Nc2cc3cc(C(=O)CC45CCC(C(=O)O)(CC4)CC5)ccc3cn2)CC1.CC(C)(C)C1CCC(Nc2cc3cc(C(=O)O)ccc3cn2)CC1.COC(=O)C12CCC(CC(=O)c3ccc4cnc(NC5CCC(C(C)(C)C)CC5)cc4c3)(CC1)CC2
InChIInChI=1S/C31H42N2O3.C30H40N2O3.C20H26N2O2/c1-29(2,3)24-7-9-25(10-8-24)33-27-18-23-17-21(5-6-22(23)20-32-27)26(34)19-30-11-14-31(15-12-30,16-13-30)28(35)36-4;1-28(2,3)23-6-8-24(9-7-23)32-26-17-22-16-20(4-5-21(22)19-31-26)25(33)18-29-10-13-30(14-11-29,15-12-29)27(34)35;1-20(2,3)16-6-8-17(9-7-16)22-18-11-15-10-13(19(23)24)4-5-14(15)12-21-18/h5-6,17-18,20,24-25H,7-16,19H2,1-4H3,(H,32,33);4-5,16-17,19,23-24H,6-15,18H2,1-3H3,(H,31,32)(H,34,35);4-5,10-12,16-17H,6-9H2,1-3H3,(H,21,22)(H,23,24)
InChIKeyGEVDGONTJPNENQ-UHFFFAOYSA-N
MW1293.79 g/mol
LogP19.54
Rot. Bonds15

About 3-[(4-tert-butylcyclohexyl)amino]isoquinoline-6-carboxylic acid;4-[2-[3-[(4-tert-butylcyclohexyl)amino]isoquinolin-6-yl]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylic acid;methyl 4-[2-[3-[(4-tert-butylcyclohexyl)amino]isoquinolin-6-yl]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylate

3-[(4-tert-butylcyclohexyl)amino]isoquinoline-6-carboxylic acid;4-[2-[3-[(4-tert-butylcyclohexyl)amino]isoquinolin-6-yl]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylic acid;methyl 4-[2-[3-[(4-tert-butylcyclohexyl)amino]isoquinolin-6-yl]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylate (PubChem CID 158234786) has the molecular formula C81H108N6O8 and a molecular weight of 1293.79 g/mol. Its IUPAC name is 3-[(4-tert-butylcyclohexyl)amino]isoquinoline-6-carboxylic acid;4-[2-[3-[(4-tert-butylcyclohexyl)amino]isoquinolin-6-yl]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylic acid;methyl 4-[2-[3-[(4-tert-butylcyclohexyl)amino]isoquinolin-6-yl]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylate.

Molecular Properties

Compound Name3-[(4-tert-butylcyclohexyl)amino]isoquinoline-6-carboxylic acid;4-[2-[3-[(4-tert-butylcyclohexyl)amino]isoquinolin-6-yl]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylic acid;methyl 4-[2-[3-[(4-tert-butylcyclohexyl)amino]isoquinolin-6-yl]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylate
PubChem CID158234786
Molecular FormulaC81H108N6O8
Molecular Weight1293.79 g/mol
Exact Mass1292.82
IUPAC Name3-[(4-tert-butylcyclohexyl)amino]isoquinoline-6-carboxylic acid;4-[2-[3-[(4-tert-butylcyclohexyl)amino]isoquinolin-6-yl]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylic acid;methyl 4-[2-[3-[(4-tert-butylcyclohexyl)amino]isoquinolin-6-yl]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylate
SMILESCC(C)(C)C1CCC(Nc2cc3cc(C(=O)CC45CCC(C(=O)O)(CC4)CC5)ccc3cn2)CC1.CC(C)(C)C1CCC(Nc2cc3cc(C(=O)O)ccc3cn2)CC1.COC(=O)C12CCC(CC(=O)c3ccc4cnc(NC5CCC(C(C)(C)C)CC5)cc4c3)(CC1)CC2
InChIInChI=1S/C31H42N2O3.C30H40N2O3.C20H26N2O2/c1-29(2,3)24-7-9-25(10-8-24)33-27-18-23-17-21(5-6-22(23)20-32-27)26(34)19-30-11-14-31(15-12-30,16-13-30)28(35)36-4;1-28(2,3)23-6-8-24(9-7-23)32-26-17-22-16-20(4-5-21(22)19-31-26)25(33)18-29-10-13-30(14-11-29,15-12-29)27(34)35;1-20(2,3)16-6-8-17(9-7-16)22-18-11-15-10-13(19(23)24)4-5-14(15)12-21-18/h5-6,17-18,20,24-25H,7-16,19H2,1-4H3,(H,32,33);4-5,16-17,19,23-24H,6-15,18H2,1-3H3,(H,31,32)(H,34,35);4-5,10-12,16-17H,6-9H2,1-3H3,(H,21,22)(H,23,24)
InChIKeyGEVDGONTJPNENQ-UHFFFAOYSA-N
XLogP19.54
TPSA209.80 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001293.79
LogP ≤ 519.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze 3-[(4-tert-butylcyclohexyl)amino]isoquinoline-6-carboxylic acid;4-[2-[3-[(4-tert-butylcyclohexyl)amino]isoquinolin-6-yl]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylic acid;methyl 4-[2-[3-[(4-tert-butylcyclohexyl)amino]isoquinolin-6-yl]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-tert-butylcyclohexyl)amino]isoquinoline-6-carboxylic acid;4-[2-[3-[(4-tert-butylcyclohexyl)amino]isoquinolin-6-yl]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylic acid;methyl 4-[2-[3-[(4-tert-butylcyclohexyl)amino]isoquinolin-6-yl]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylate?
The IUPAC name of 3-[(4-tert-butylcyclohexyl)amino]isoquinoline-6-carboxylic acid;4-[2-[3-[(4-tert-butylcyclohexyl)amino]isoquinolin-6-yl]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylic acid;methyl 4-[2-[3-[(4-tert-butylcyclohexyl)amino]isoquinolin-6-yl]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylate (CID 158234786) is 3-[(4-tert-butylcyclohexyl)amino]isoquinoline-6-carboxylic acid;4-[2-[3-[(4-tert-butylcyclohexyl)amino]isoquinolin-6-yl]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylic acid;methyl 4-[2-[3-[(4-tert-butylcyclohexyl)amino]isoquinolin-6-yl]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylate.
What is the SMILES notation for 3-[(4-tert-butylcyclohexyl)amino]isoquinoline-6-carboxylic acid;4-[2-[3-[(4-tert-butylcyclohexyl)amino]isoquinolin-6-yl]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylic acid;methyl 4-[2-[3-[(4-tert-butylcyclohexyl)amino]isoquinolin-6-yl]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylate?
The canonical SMILES for 3-[(4-tert-butylcyclohexyl)amino]isoquinoline-6-carboxylic acid;4-[2-[3-[(4-tert-butylcyclohexyl)amino]isoquinolin-6-yl]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylic acid;methyl 4-[2-[3-[(4-tert-butylcyclohexyl)amino]isoquinolin-6-yl]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylate is CC(C)(C)C1CCC(Nc2cc3cc(C(=O)CC45CCC(C(=O)O)(CC4)CC5)ccc3cn2)CC1.CC(C)(C)C1CCC(Nc2cc3cc(C(=O)O)ccc3cn2)CC1.COC(=O)C12CCC(CC(=O)c3ccc4cnc(NC5CCC(C(C)(C)C)CC5)cc4c3)(CC1)CC2.
What is the InChIKey of 3-[(4-tert-butylcyclohexyl)amino]isoquinoline-6-carboxylic acid;4-[2-[3-[(4-tert-butylcyclohexyl)amino]isoquinolin-6-yl]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylic acid;methyl 4-[2-[3-[(4-tert-butylcyclohexyl)amino]isoquinolin-6-yl]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylate?
The InChIKey is GEVDGONTJPNENQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N2O3.C30H40N2O3.C20H26N2O2/c1-29(2,3)24-7-9-25(10-8-24)33-27-18-23-17-21(5-6-22(23)20-32-27)26(34)19-30-11-14-31(15-12-30,16-13-30)28(35)36-4;1-28(2,3)23-6-8-24(9-7-23)32-26-17-22-16-20(4-5-21(22)19-31-26)25(33)18-29-10-13-30(14-11-29,15-12-29)27(34)35;1-20(2,3)16-6-8-17(9-7-16)22-18-11-15-10-13(19(23)24)4-5-14(15)12-21-18/h5-6,17-18,20,24-25H,7-16,19H2,1-4H3,(H,32,33);4-5,16-17,19,23-24H,6-15,18H2,1-3H3,(H,31,32)(H,34,35);4-5,10-12,16-17H,6-9H2,1-3H3,(H,21,22)(H,23,24).
What are the key properties of 3-[(4-tert-butylcyclohexyl)amino]isoquinoline-6-carboxylic acid;4-[2-[3-[(4-tert-butylcyclohexyl)amino]isoquinolin-6-yl]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylic acid;methyl 4-[2-[3-[(4-tert-butylcyclohexyl)amino]isoquinolin-6-yl]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylate?
3-[(4-tert-butylcyclohexyl)amino]isoquinoline-6-carboxylic acid;4-[2-[3-[(4-tert-butylcyclohexyl)amino]isoquinolin-6-yl]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylic acid;methyl 4-[2-[3-[(4-tert-butylcyclohexyl)amino]isoquinolin-6-yl]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylate has a molecular weight of 1293.79 g/mol, XLogP of 19.54, 15 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-tert-butylcyclohexyl)amino]isoquinoline-6-carboxylic acid;4-[2-[3-[(4-tert-butylcyclohexyl)amino]isoquinolin-6-yl]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylic acid;methyl 4-[2-[3-[(4-tert-butylcyclohexyl)amino]isoquinolin-6-yl]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylate is sourced from PubChem (CID 158234786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).