[2-methyl-1-(methylamino)-1-oxopropan-2-yl] (1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate

C26H35N3O5 — CID 58858192

IUPAC[2-methyl-1-(methylamino)-1-oxopropan-2-yl] (1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCNC(=O)C(C)(C)OC(=O)N1CCc2cc(OCc3nc(C)ccc3OC)ccc2[C@@H]1C(C)C
InChIInChI=1S/C26H35N3O5/c1-16(2)23-20-10-9-19(33-15-21-22(32-7)11-8-17(3)28-21)14-18(20)12-13-29(23)25(31)34-26(4,5)24(30)27-6/h8-11,14,16,23H,12-13,15H2,1-7H3,(H,27,30)/t23-/m0/s1
InChIKeySYTODYOJMJNZEE-QHCPKHFHSA-N
MW469.58 g/mol
LogP4.19
Rot. Bonds7

About [2-methyl-1-(methylamino)-1-oxopropan-2-yl] (1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate

[2-methyl-1-(methylamino)-1-oxopropan-2-yl] (1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 58858192) has the molecular formula C26H35N3O5 and a molecular weight of 469.58 g/mol. Its IUPAC name is [2-methyl-1-(methylamino)-1-oxopropan-2-yl] (1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Name[2-methyl-1-(methylamino)-1-oxopropan-2-yl] (1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID58858192
Molecular FormulaC26H35N3O5
Molecular Weight469.58 g/mol
Exact Mass469.26
IUPAC Name[2-methyl-1-(methylamino)-1-oxopropan-2-yl] (1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCNC(=O)C(C)(C)OC(=O)N1CCc2cc(OCc3nc(C)ccc3OC)ccc2[C@@H]1C(C)C
InChIInChI=1S/C26H35N3O5/c1-16(2)23-20-10-9-19(33-15-21-22(32-7)11-8-17(3)28-21)14-18(20)12-13-29(23)25(31)34-26(4,5)24(30)27-6/h8-11,14,16,23H,12-13,15H2,1-7H3,(H,27,30)/t23-/m0/s1
InChIKeySYTODYOJMJNZEE-QHCPKHFHSA-N
XLogP4.19
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.58
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-methyl-1-(methylamino)-1-oxopropan-2-yl] (1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

1-[6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one;propane
CID 143447281
tert-butyl (1R)-1-[hydroxy(methoxy)methyl]-6-[(2-methoxyphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 89441789
2,2,2-trifluoro-1-(6-methoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 53493174
tert-butyl (1S)-6-bromo-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 135332742
N,N,6-trimethyl-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 110289048
2-O-tert-butyl 1-O-methyl (1R)-6-[(3-ethynylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
CID 59457898
2-O-tert-butyl 1-O-ethyl 6-methoxy-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
CID 118622757
tert-butyl 1-acetyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 22888481
1-O-methyl 2-O-(2-methylpropyl) 6-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
CID 68500236
1-O-methyl 2-O-(2-methylpropyl) 6-[(4-fluoro-3-methylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
CID 68502183
1-O-methyl 2-O-(2-methylpropyl) 6-(furan-3-ylmethoxy)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
CID 68502366
6,7-dimethoxy-N-phenyl-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 110289330

Frequently Asked Questions

What is the IUPAC name of [2-methyl-1-(methylamino)-1-oxopropan-2-yl] (1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of [2-methyl-1-(methylamino)-1-oxopropan-2-yl] (1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 58858192) is [2-methyl-1-(methylamino)-1-oxopropan-2-yl] (1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for [2-methyl-1-(methylamino)-1-oxopropan-2-yl] (1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for [2-methyl-1-(methylamino)-1-oxopropan-2-yl] (1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate is CNC(=O)C(C)(C)OC(=O)N1CCc2cc(OCc3nc(C)ccc3OC)ccc2[C@@H]1C(C)C.
What is the InChIKey of [2-methyl-1-(methylamino)-1-oxopropan-2-yl] (1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is SYTODYOJMJNZEE-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H35N3O5/c1-16(2)23-20-10-9-19(33-15-21-22(32-7)11-8-17(3)28-21)14-18(20)12-13-29(23)25(31)34-26(4,5)24(30)27-6/h8-11,14,16,23H,12-13,15H2,1-7H3,(H,27,30)/t23-/m0/s1.
What are the key properties of [2-methyl-1-(methylamino)-1-oxopropan-2-yl] (1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
[2-methyl-1-(methylamino)-1-oxopropan-2-yl] (1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 469.58 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-1-(methylamino)-1-oxopropan-2-yl] (1S)-6-[(3-methoxy-6-methyl-2-pyridinyl)methoxy]-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 58858192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).