8-methoxy-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]isoquinoline-3-carboxylic acid;methyl 8-methoxy-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]isoquinoline-3-carboxylate

C43H54N4O10 — CID 160872520

IUPAC8-methoxy-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]isoquinoline-3-carboxylic acid;methyl 8-methoxy-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]isoquinoline-3-carboxylate
SMILESCOC(=O)c1cc2c(C3CCN(C(=O)OC(C)(C)C)CC3)ccc(OC)c2cn1.COc1ccc(C2CCN(C(=O)OC(C)(C)C)CC2)c2cc(C(=O)O)ncc12
InChIInChI=1S/C22H28N2O5.C21H26N2O5/c1-22(2,3)29-21(26)24-10-8-14(9-11-24)15-6-7-19(27-4)17-13-23-18(12-16(15)17)20(25)28-5;1-21(2,3)28-20(26)23-9-7-13(8-10-23)14-5-6-18(27-4)16-12-22-17(19(24)25)11-15(14)16/h6-7,12-14H,8-11H2,1-5H3;5-6,11-13H,7-10H2,1-4H3,(H,24,25)
InChIKeySLYDAQRSAPOYHX-UHFFFAOYSA-N
MW786.92 g/mol
LogP8.20
Rot. Bonds6

About 8-methoxy-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]isoquinoline-3-carboxylic acid;methyl 8-methoxy-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]isoquinoline-3-carboxylate

8-methoxy-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]isoquinoline-3-carboxylic acid;methyl 8-methoxy-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]isoquinoline-3-carboxylate (PubChem CID 160872520) has the molecular formula C43H54N4O10 and a molecular weight of 786.92 g/mol. Its IUPAC name is 8-methoxy-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]isoquinoline-3-carboxylic acid;methyl 8-methoxy-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]isoquinoline-3-carboxylate.

Molecular Properties

Compound Name8-methoxy-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]isoquinoline-3-carboxylic acid;methyl 8-methoxy-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]isoquinoline-3-carboxylate
PubChem CID160872520
Molecular FormulaC43H54N4O10
Molecular Weight786.92 g/mol
Exact Mass786.38
IUPAC Name8-methoxy-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]isoquinoline-3-carboxylic acid;methyl 8-methoxy-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]isoquinoline-3-carboxylate
SMILESCOC(=O)c1cc2c(C3CCN(C(=O)OC(C)(C)C)CC3)ccc(OC)c2cn1.COc1ccc(C2CCN(C(=O)OC(C)(C)C)CC2)c2cc(C(=O)O)ncc12
InChIInChI=1S/C22H28N2O5.C21H26N2O5/c1-22(2,3)29-21(26)24-10-8-14(9-11-24)15-6-7-19(27-4)17-13-23-18(12-16(15)17)20(25)28-5;1-21(2,3)28-20(26)23-9-7-13(8-10-23)14-5-6-18(27-4)16-12-22-17(19(24)25)11-15(14)16/h6-7,12-14H,8-11H2,1-5H3;5-6,11-13H,7-10H2,1-4H3,(H,24,25)
InChIKeySLYDAQRSAPOYHX-UHFFFAOYSA-N
XLogP8.20
TPSA166.92 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500786.92
LogP ≤ 58.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 8-methoxy-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]isoquinoline-3-carboxylic acid;methyl 8-methoxy-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]isoquinoline-3-carboxylate with MolForge

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Related Compounds

4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyridine-2-carboxylic acid
CID 74788423
tert-butyl 4-(4-methoxy-2-methoxycarbonylphenyl)piperidine-1-carboxylate
CID 11279519
tert-butyl 4-[2-methoxy-5-(2-methylpropanoylamino)phenyl]piperidine-1-carboxylate
CID 18446887
tert-butyl 4-(5-formyl-2-methoxyphenyl)piperidine-1-carboxylate
CID 167311933
tert-butyl 4-(8-aminoquinolin-5-yl)piperidine-1-carboxylate
CID 178017330
methyl 5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyrazine-2-carboxylate
CID 168758594
tert-butyl 4-(4-methoxy-2-propan-2-ylphenyl)piperidine-1-carboxylate
CID 130203154
methyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyridine-2-carboxylate
CID 164602310
tert-butyl 4-[6-(dimethylamino)-1H-pyrrolo[3,2-c]pyridin-3-yl]piperidine-1-carboxylate
CID 69184354
5-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyridine-2-carboxylic acid
CID 175563782
tert-butyl 4-(2-methylquinolin-5-yl)piperidine-1-carboxylate
CID 59141009
tert-butyl 4-(4-hydroxynaphthalen-1-yl)piperidine-1-carboxylate
CID 130377896

Frequently Asked Questions

What is the IUPAC name of 8-methoxy-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]isoquinoline-3-carboxylic acid;methyl 8-methoxy-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]isoquinoline-3-carboxylate?
The IUPAC name of 8-methoxy-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]isoquinoline-3-carboxylic acid;methyl 8-methoxy-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]isoquinoline-3-carboxylate (CID 160872520) is 8-methoxy-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]isoquinoline-3-carboxylic acid;methyl 8-methoxy-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]isoquinoline-3-carboxylate.
What is the SMILES notation for 8-methoxy-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]isoquinoline-3-carboxylic acid;methyl 8-methoxy-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]isoquinoline-3-carboxylate?
The canonical SMILES for 8-methoxy-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]isoquinoline-3-carboxylic acid;methyl 8-methoxy-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]isoquinoline-3-carboxylate is COC(=O)c1cc2c(C3CCN(C(=O)OC(C)(C)C)CC3)ccc(OC)c2cn1.COc1ccc(C2CCN(C(=O)OC(C)(C)C)CC2)c2cc(C(=O)O)ncc12.
What is the InChIKey of 8-methoxy-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]isoquinoline-3-carboxylic acid;methyl 8-methoxy-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]isoquinoline-3-carboxylate?
The InChIKey is SLYDAQRSAPOYHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O5.C21H26N2O5/c1-22(2,3)29-21(26)24-10-8-14(9-11-24)15-6-7-19(27-4)17-13-23-18(12-16(15)17)20(25)28-5;1-21(2,3)28-20(26)23-9-7-13(8-10-23)14-5-6-18(27-4)16-12-22-17(19(24)25)11-15(14)16/h6-7,12-14H,8-11H2,1-5H3;5-6,11-13H,7-10H2,1-4H3,(H,24,25).
What are the key properties of 8-methoxy-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]isoquinoline-3-carboxylic acid;methyl 8-methoxy-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]isoquinoline-3-carboxylate?
8-methoxy-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]isoquinoline-3-carboxylic acid;methyl 8-methoxy-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]isoquinoline-3-carboxylate has a molecular weight of 786.92 g/mol, XLogP of 8.20, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]isoquinoline-3-carboxylic acid;methyl 8-methoxy-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]isoquinoline-3-carboxylate is sourced from PubChem (CID 160872520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).