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

C49H66N4O5 — CID 157163351

IUPAC3-[(4-tert-butylcyclohexyl)amino]isoquinoline-6-carboxylic acid;methyl 3-[2-[3-[(4-tert-butylcyclohexyl)amino]isoquinolin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate
SMILESCC(C)(C)C1CCC(Nc2cc3cc(C(=O)O)ccc3cn2)CC1.COC(=O)C1CCCC(CC(=O)c2ccc3cnc(NC4CCC(C(C)(C)C)CC4)cc3c2)C1
InChIInChI=1S/C29H40N2O3.C20H26N2O2/c1-29(2,3)24-10-12-25(13-11-24)31-27-17-23-16-20(8-9-22(23)18-30-27)26(32)15-19-6-5-7-21(14-19)28(33)34-4;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/h8-9,16-19,21,24-25H,5-7,10-15H2,1-4H3,(H,30,31);4-5,10-12,16-17H,6-9H2,1-3H3,(H,21,22)(H,23,24)
InChIKeyAMPXFRQKNYDZEK-UHFFFAOYSA-N
MW791.09 g/mol
LogP11.75
Rot. Bonds9

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

3-[(4-tert-butylcyclohexyl)amino]isoquinoline-6-carboxylic acid;methyl 3-[2-[3-[(4-tert-butylcyclohexyl)amino]isoquinolin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate (PubChem CID 157163351) has the molecular formula C49H66N4O5 and a molecular weight of 791.09 g/mol. Its IUPAC name is 3-[(4-tert-butylcyclohexyl)amino]isoquinoline-6-carboxylic acid;methyl 3-[2-[3-[(4-tert-butylcyclohexyl)amino]isoquinolin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name3-[(4-tert-butylcyclohexyl)amino]isoquinoline-6-carboxylic acid;methyl 3-[2-[3-[(4-tert-butylcyclohexyl)amino]isoquinolin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate
PubChem CID157163351
Molecular FormulaC49H66N4O5
Molecular Weight791.09 g/mol
Exact Mass790.50
IUPAC Name3-[(4-tert-butylcyclohexyl)amino]isoquinoline-6-carboxylic acid;methyl 3-[2-[3-[(4-tert-butylcyclohexyl)amino]isoquinolin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate
SMILESCC(C)(C)C1CCC(Nc2cc3cc(C(=O)O)ccc3cn2)CC1.COC(=O)C1CCCC(CC(=O)c2ccc3cnc(NC4CCC(C(C)(C)C)CC4)cc3c2)C1
InChIInChI=1S/C29H40N2O3.C20H26N2O2/c1-29(2,3)24-10-12-25(13-11-24)31-27-17-23-16-20(8-9-22(23)18-30-27)26(32)15-19-6-5-7-21(14-19)28(33)34-4;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/h8-9,16-19,21,24-25H,5-7,10-15H2,1-4H3,(H,30,31);4-5,10-12,16-17H,6-9H2,1-3H3,(H,21,22)(H,23,24)
InChIKeyAMPXFRQKNYDZEK-UHFFFAOYSA-N
XLogP11.75
TPSA130.51 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.09
LogP ≤ 511.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-[(4-tert-butylcyclohexyl)amino]isoquinoline-6-carboxylic acid;methyl 3-[2-[3-[(4-tert-butylcyclohexyl)amino]isoquinolin-6-yl]-2-oxoethyl]cyclohexane-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;methyl 3-[2-[3-[(4-tert-butylcyclohexyl)amino]isoquinolin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate?
The IUPAC name of 3-[(4-tert-butylcyclohexyl)amino]isoquinoline-6-carboxylic acid;methyl 3-[2-[3-[(4-tert-butylcyclohexyl)amino]isoquinolin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate (CID 157163351) is 3-[(4-tert-butylcyclohexyl)amino]isoquinoline-6-carboxylic acid;methyl 3-[2-[3-[(4-tert-butylcyclohexyl)amino]isoquinolin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate.
What is the SMILES notation for 3-[(4-tert-butylcyclohexyl)amino]isoquinoline-6-carboxylic acid;methyl 3-[2-[3-[(4-tert-butylcyclohexyl)amino]isoquinolin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate?
The canonical SMILES for 3-[(4-tert-butylcyclohexyl)amino]isoquinoline-6-carboxylic acid;methyl 3-[2-[3-[(4-tert-butylcyclohexyl)amino]isoquinolin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate is CC(C)(C)C1CCC(Nc2cc3cc(C(=O)O)ccc3cn2)CC1.COC(=O)C1CCCC(CC(=O)c2ccc3cnc(NC4CCC(C(C)(C)C)CC4)cc3c2)C1.
What is the InChIKey of 3-[(4-tert-butylcyclohexyl)amino]isoquinoline-6-carboxylic acid;methyl 3-[2-[3-[(4-tert-butylcyclohexyl)amino]isoquinolin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate?
The InChIKey is AMPXFRQKNYDZEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N2O3.C20H26N2O2/c1-29(2,3)24-10-12-25(13-11-24)31-27-17-23-16-20(8-9-22(23)18-30-27)26(32)15-19-6-5-7-21(14-19)28(33)34-4;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/h8-9,16-19,21,24-25H,5-7,10-15H2,1-4H3,(H,30,31);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;methyl 3-[2-[3-[(4-tert-butylcyclohexyl)amino]isoquinolin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate?
3-[(4-tert-butylcyclohexyl)amino]isoquinoline-6-carboxylic acid;methyl 3-[2-[3-[(4-tert-butylcyclohexyl)amino]isoquinolin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate has a molecular weight of 791.09 g/mol, XLogP of 11.75, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-tert-butylcyclohexyl)amino]isoquinoline-6-carboxylic acid;methyl 3-[2-[3-[(4-tert-butylcyclohexyl)amino]isoquinolin-6-yl]-2-oxoethyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 157163351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).