6,7-dimethoxy-N-[(2S,3R)-3-methyl-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pentan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

C28H37N3O4 — CID 40946829

IUPAC6,7-dimethoxy-N-[(2S,3R)-3-methyl-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pentan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCC[C@@H](C)[C@H](NC(=O)N1CCc2cc(OC)c(OC)cc2C1)C(=O)N[C@@H]1CCCc2ccccc21
InChIInChI=1S/C28H37N3O4/c1-5-18(2)26(27(32)29-23-12-8-10-19-9-6-7-11-22(19)23)30-28(33)31-14-13-20-15-24(34-3)25(35-4)16-21(20)17-31/h6-7,9,11,15-16,18,23,26H,5,8,10,12-14,17H2,1-4H3,(H,29,32)(H,30,33)/t18-,23-,26+/m1/s1
InChIKeyVESLCLUEDPOBHS-BYPCIHSKSA-N
MW479.62 g/mol
LogP4.38
Rot. Bonds7

About 6,7-dimethoxy-N-[(2S,3R)-3-methyl-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pentan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

6,7-dimethoxy-N-[(2S,3R)-3-methyl-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pentan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 40946829) has the molecular formula C28H37N3O4 and a molecular weight of 479.62 g/mol. Its IUPAC name is 6,7-dimethoxy-N-[(2S,3R)-3-methyl-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pentan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name6,7-dimethoxy-N-[(2S,3R)-3-methyl-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pentan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID40946829
Molecular FormulaC28H37N3O4
Molecular Weight479.62 g/mol
Exact Mass479.28
IUPAC Name6,7-dimethoxy-N-[(2S,3R)-3-methyl-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pentan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCC[C@@H](C)[C@H](NC(=O)N1CCc2cc(OC)c(OC)cc2C1)C(=O)N[C@@H]1CCCc2ccccc21
InChIInChI=1S/C28H37N3O4/c1-5-18(2)26(27(32)29-23-12-8-10-19-9-6-7-11-22(19)23)30-28(33)31-14-13-20-15-24(34-3)25(35-4)16-21(20)17-31/h6-7,9,11,15-16,18,23,26H,5,8,10,12-14,17H2,1-4H3,(H,29,32)(H,30,33)/t18-,23-,26+/m1/s1
InChIKeyVESLCLUEDPOBHS-BYPCIHSKSA-N
XLogP4.38
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.62
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6,7-dimethoxy-N-[(2S,3R)-3-methyl-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pentan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide with MolForge

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Related Compounds

6,7-dimethoxy-N-[(2S)-4-methyl-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pentan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 40961325
6,7-dimethoxy-N-[(2R)-4-methylsulfanyl-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 124651562
3-methyl-2-(3-phenylpropanoylamino)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pentanamide
CID 42704009
N-[1-(cyclopropylamino)-3-methyl-1-oxopentan-2-yl]-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 73257011
methyl (2R,3R)-2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-3-methylpentanoate
CID 51824958
N-[1-(cyclopropylamino)-1-oxo-3-phenylpropan-2-yl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 73256951
(2R)-2-(3,4-dimethoxyphenyl)sulfanyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 99949580
3,4,5-trimethoxy-N-[(2S)-3-methyl-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]benzamide
CID 2557479
(2S)-2-(2-methoxyphenoxy)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 99132182
3-methoxy-4-[2-oxo-2-(propan-2-ylamino)ethoxy]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 51958121
2-(1-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 22742765
[(2R)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 3,5-dimethoxybenzoate
CID 7727228

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-N-[(2S,3R)-3-methyl-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pentan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of 6,7-dimethoxy-N-[(2S,3R)-3-methyl-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pentan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 40946829) is 6,7-dimethoxy-N-[(2S,3R)-3-methyl-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pentan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for 6,7-dimethoxy-N-[(2S,3R)-3-methyl-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pentan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for 6,7-dimethoxy-N-[(2S,3R)-3-methyl-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pentan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is CC[C@@H](C)[C@H](NC(=O)N1CCc2cc(OC)c(OC)cc2C1)C(=O)N[C@@H]1CCCc2ccccc21.
What is the InChIKey of 6,7-dimethoxy-N-[(2S,3R)-3-methyl-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pentan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is VESLCLUEDPOBHS-BYPCIHSKSA-N. The full InChI is InChI=1S/C28H37N3O4/c1-5-18(2)26(27(32)29-23-12-8-10-19-9-6-7-11-22(19)23)30-28(33)31-14-13-20-15-24(34-3)25(35-4)16-21(20)17-31/h6-7,9,11,15-16,18,23,26H,5,8,10,12-14,17H2,1-4H3,(H,29,32)(H,30,33)/t18-,23-,26+/m1/s1.
What are the key properties of 6,7-dimethoxy-N-[(2S,3R)-3-methyl-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pentan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
6,7-dimethoxy-N-[(2S,3R)-3-methyl-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pentan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 479.62 g/mol, XLogP of 4.38, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-N-[(2S,3R)-3-methyl-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pentan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 40946829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).