(1R,3S)-1-[(1S)-1-acetamidoethyl]-6,7-dimethoxy-N,2-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

C18H27N3O4 — CID 102080881

IUPAC(1R,3S)-1-[(1S)-1-acetamidoethyl]-6,7-dimethoxy-N,2-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCNC(=O)[C@@H]1Cc2cc(OC)c(OC)cc2[C@H]([C@H](C)NC(C)=O)N1C
InChIInChI=1S/C18H27N3O4/c1-10(20-11(2)22)17-13-9-16(25-6)15(24-5)8-12(13)7-14(21(17)4)18(23)19-3/h8-10,14,17H,7H2,1-6H3,(H,19,23)(H,20,22)/t10-,14-,17-/m0/s1
InChIKeyRDEFEWXNOKRDRZ-NCHVAJSOSA-N
MW349.43 g/mol
LogP0.87
Rot. Bonds5

About (1R,3S)-1-[(1S)-1-acetamidoethyl]-6,7-dimethoxy-N,2-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

(1R,3S)-1-[(1S)-1-acetamidoethyl]-6,7-dimethoxy-N,2-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 102080881) has the molecular formula C18H27N3O4 and a molecular weight of 349.43 g/mol. Its IUPAC name is (1R,3S)-1-[(1S)-1-acetamidoethyl]-6,7-dimethoxy-N,2-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(1R,3S)-1-[(1S)-1-acetamidoethyl]-6,7-dimethoxy-N,2-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID102080881
Molecular FormulaC18H27N3O4
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC Name(1R,3S)-1-[(1S)-1-acetamidoethyl]-6,7-dimethoxy-N,2-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCNC(=O)[C@@H]1Cc2cc(OC)c(OC)cc2[C@H]([C@H](C)NC(C)=O)N1C
InChIInChI=1S/C18H27N3O4/c1-10(20-11(2)22)17-13-9-16(25-6)15(24-5)8-12(13)7-14(21(17)4)18(23)19-3/h8-10,14,17H,7H2,1-6H3,(H,19,23)(H,20,22)/t10-,14-,17-/m0/s1
InChIKeyRDEFEWXNOKRDRZ-NCHVAJSOSA-N
XLogP0.87
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3,4-dimethoxy-N-methylbicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 45101397
N-[1-[6,7-dimethoxy-2-[(2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]acetamide
CID 46144415
N-[1-(2-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)ethyl]-2-methoxyacetamide
CID 42826133
(12-acetyloxy-4,13-dimethoxy-17-methyl-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-5-yl) acetate
CID 91747922
methyl (6S,11bR)-9,10-dimethoxy-4-oxo-1,2,3,6,7,11b-hexahydrobenzo[a]quinolizine-6-carboxylate
CID 102029199
(1S)-7,8-dimethoxy-N-methyl-2,3,4,5-tetrahydro-1H-2-benzazepine-1-carboxamide
CID 928677
5,6-dimethoxy-N-methyl-3-oxo-1,2-dihydroindene-1-carboxamide
CID 82159610
(7S)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl chloride
CID 88889516
(7S)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene-7-carboxylate
CID 7055845
(1R)-7,8-dimethoxy-N-methyl-2,3,4,5-tetrahydro-1H-2-benzazepin-2-ium-1-carboxamide
CID 6955029
1-[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]-N-methylethenamine;sulfane
CID 158722582
N-[1-[6,7-dimethoxy-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]cyclopentanecarboxamide
CID 46144386

Frequently Asked Questions

What is the IUPAC name of (1R,3S)-1-[(1S)-1-acetamidoethyl]-6,7-dimethoxy-N,2-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (1R,3S)-1-[(1S)-1-acetamidoethyl]-6,7-dimethoxy-N,2-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 102080881) is (1R,3S)-1-[(1S)-1-acetamidoethyl]-6,7-dimethoxy-N,2-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (1R,3S)-1-[(1S)-1-acetamidoethyl]-6,7-dimethoxy-N,2-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (1R,3S)-1-[(1S)-1-acetamidoethyl]-6,7-dimethoxy-N,2-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is CNC(=O)[C@@H]1Cc2cc(OC)c(OC)cc2[C@H]([C@H](C)NC(C)=O)N1C.
What is the InChIKey of (1R,3S)-1-[(1S)-1-acetamidoethyl]-6,7-dimethoxy-N,2-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is RDEFEWXNOKRDRZ-NCHVAJSOSA-N. The full InChI is InChI=1S/C18H27N3O4/c1-10(20-11(2)22)17-13-9-16(25-6)15(24-5)8-12(13)7-14(21(17)4)18(23)19-3/h8-10,14,17H,7H2,1-6H3,(H,19,23)(H,20,22)/t10-,14-,17-/m0/s1.
What are the key properties of (1R,3S)-1-[(1S)-1-acetamidoethyl]-6,7-dimethoxy-N,2-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(1R,3S)-1-[(1S)-1-acetamidoethyl]-6,7-dimethoxy-N,2-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 349.43 g/mol, XLogP of 0.87, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S)-1-[(1S)-1-acetamidoethyl]-6,7-dimethoxy-N,2-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 102080881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).