tert-butyl (3S,4S)-3-methoxy-1-[6-[2-[(8-methoxy-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]-3-methylphenyl]-2-pyridinyl]piperidine-4-carboxylate

C34H43N3O5 — CID 118681718

IUPACtert-butyl (3S,4S)-3-methoxy-1-[6-[2-[(8-methoxy-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]-3-methylphenyl]-2-pyridinyl]piperidine-4-carboxylate
SMILESCOc1cc(COc2c(C)cccc2-c2cccc(N3CC[C@H](C(=O)OC(C)(C)C)[C@H](OC)C3)n2)cc2c1CNCC2
InChIInChI=1S/C34H43N3O5/c1-22-9-7-10-25(32(22)41-21-23-17-24-13-15-35-19-27(24)29(18-23)39-5)28-11-8-12-31(36-28)37-16-14-26(30(20-37)40-6)33(38)42-34(2,3)4/h7-12,17-18,26,30,35H,13-16,19-21H2,1-6H3/t26-,30+/m0/s1
InChIKeyIXDOYGKMCHOYBB-FREGXXQWSA-N
MW573.73 g/mol
LogP5.47
Rot. Bonds8

About tert-butyl (3S,4S)-3-methoxy-1-[6-[2-[(8-methoxy-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]-3-methylphenyl]-2-pyridinyl]piperidine-4-carboxylate

tert-butyl (3S,4S)-3-methoxy-1-[6-[2-[(8-methoxy-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]-3-methylphenyl]-2-pyridinyl]piperidine-4-carboxylate (PubChem CID 118681718) has the molecular formula C34H43N3O5 and a molecular weight of 573.73 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3-methoxy-1-[6-[2-[(8-methoxy-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]-3-methylphenyl]-2-pyridinyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-3-methoxy-1-[6-[2-[(8-methoxy-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]-3-methylphenyl]-2-pyridinyl]piperidine-4-carboxylate
PubChem CID118681718
Molecular FormulaC34H43N3O5
Molecular Weight573.73 g/mol
Exact Mass573.32
IUPAC Nametert-butyl (3S,4S)-3-methoxy-1-[6-[2-[(8-methoxy-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]-3-methylphenyl]-2-pyridinyl]piperidine-4-carboxylate
SMILESCOc1cc(COc2c(C)cccc2-c2cccc(N3CC[C@H](C(=O)OC(C)(C)C)[C@H](OC)C3)n2)cc2c1CNCC2
InChIInChI=1S/C34H43N3O5/c1-22-9-7-10-25(32(22)41-21-23-17-24-13-15-35-19-27(24)29(18-23)39-5)28-11-8-12-31(36-28)37-16-14-26(30(20-37)40-6)33(38)42-34(2,3)4/h7-12,17-18,26,30,35H,13-16,19-21H2,1-6H3/t26-,30+/m0/s1
InChIKeyIXDOYGKMCHOYBB-FREGXXQWSA-N
XLogP5.47
TPSA82.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.73
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl (3S,4S)-3-methoxy-1-[6-[2-[(8-methoxy-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]-3-methylphenyl]-2-pyridinyl]piperidine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-3-methoxy-1-[6-[2-[(8-methoxy-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]-3-methylphenyl]-2-pyridinyl]piperidine-4-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-3-methoxy-1-[6-[2-[(8-methoxy-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]-3-methylphenyl]-2-pyridinyl]piperidine-4-carboxylate (CID 118681718) is tert-butyl (3S,4S)-3-methoxy-1-[6-[2-[(8-methoxy-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]-3-methylphenyl]-2-pyridinyl]piperidine-4-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-3-methoxy-1-[6-[2-[(8-methoxy-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]-3-methylphenyl]-2-pyridinyl]piperidine-4-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-3-methoxy-1-[6-[2-[(8-methoxy-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]-3-methylphenyl]-2-pyridinyl]piperidine-4-carboxylate is COc1cc(COc2c(C)cccc2-c2cccc(N3CC[C@H](C(=O)OC(C)(C)C)[C@H](OC)C3)n2)cc2c1CNCC2.
What is the InChIKey of tert-butyl (3S,4S)-3-methoxy-1-[6-[2-[(8-methoxy-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]-3-methylphenyl]-2-pyridinyl]piperidine-4-carboxylate?
The InChIKey is IXDOYGKMCHOYBB-FREGXXQWSA-N. The full InChI is InChI=1S/C34H43N3O5/c1-22-9-7-10-25(32(22)41-21-23-17-24-13-15-35-19-27(24)29(18-23)39-5)28-11-8-12-31(36-28)37-16-14-26(30(20-37)40-6)33(38)42-34(2,3)4/h7-12,17-18,26,30,35H,13-16,19-21H2,1-6H3/t26-,30+/m0/s1.
What are the key properties of tert-butyl (3S,4S)-3-methoxy-1-[6-[2-[(8-methoxy-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]-3-methylphenyl]-2-pyridinyl]piperidine-4-carboxylate?
tert-butyl (3S,4S)-3-methoxy-1-[6-[2-[(8-methoxy-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]-3-methylphenyl]-2-pyridinyl]piperidine-4-carboxylate has a molecular weight of 573.73 g/mol, XLogP of 5.47, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-3-methoxy-1-[6-[2-[(8-methoxy-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]-3-methylphenyl]-2-pyridinyl]piperidine-4-carboxylate is sourced from PubChem (CID 118681718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).