[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-[2-(1H-indol-6-ylmethyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanone

C31H33N3O3 — CID 70814864

IUPAC[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-[2-(1H-indol-6-ylmethyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanone
SMILESCOc1cc2c(cc1OC)[C@@H](C)N(C(=O)C1Cc3ccccc3CN1Cc1ccc3cc[nH]c3c1)CC2
InChIInChI=1S/C31H33N3O3/c1-20-26-17-30(37-3)29(36-2)16-24(26)11-13-34(20)31(35)28-15-23-6-4-5-7-25(23)19-33(28)18-21-8-9-22-10-12-32-27(22)14-21/h4-10,12,14,16-17,20,28,32H,11,13,15,18-19H2,1-3H3/t20-,28?/m1/s1
InChIKeyHIQGEEVSZYRMQS-HFLPEKOISA-N
MW495.62 g/mol
LogP5.26
Rot. Bonds5

About [(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-[2-(1H-indol-6-ylmethyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanone

[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-[2-(1H-indol-6-ylmethyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanone (PubChem CID 70814864) has the molecular formula C31H33N3O3 and a molecular weight of 495.62 g/mol. Its IUPAC name is [(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-[2-(1H-indol-6-ylmethyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanone.

Molecular Properties

Compound Name[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-[2-(1H-indol-6-ylmethyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanone
PubChem CID70814864
Molecular FormulaC31H33N3O3
Molecular Weight495.62 g/mol
Exact Mass495.25
IUPAC Name[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-[2-(1H-indol-6-ylmethyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanone
SMILESCOc1cc2c(cc1OC)[C@@H](C)N(C(=O)C1Cc3ccccc3CN1Cc1ccc3cc[nH]c3c1)CC2
InChIInChI=1S/C31H33N3O3/c1-20-26-17-30(37-3)29(36-2)16-24(26)11-13-34(20)31(35)28-15-23-6-4-5-7-25(23)19-33(28)18-21-8-9-22-10-12-32-27(22)14-21/h4-10,12,14,16-17,20,28,32H,11,13,15,18-19H2,1-3H3/t20-,28?/m1/s1
InChIKeyHIQGEEVSZYRMQS-HFLPEKOISA-N
XLogP5.26
TPSA57.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.62
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-[2-(1H-indol-6-ylmethyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanone with MolForge

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Related Compounds

(2-benzyl-3,4-dihydro-1H-isoquinolin-3-yl)-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 70814865
(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-[2-[(2-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]methanone
CID 70814852
[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-[2-[(2-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]methanone;hydrochloride
CID 70814863
[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-[(3S)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-3,4-dihydro-1H-isoquinolin-3-yl]methanone
CID 52950590
2-[(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 75438446
(2-benzyl-3,4-dihydro-1H-isoquinolin-3-yl)-(6,7-dimethoxy-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 70814980
[(1S)-1-[(dimethylamino)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[2-[(2-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]methanone
CID 70814871
3-[1-(hydroxymethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 123339472
[(3S)-6,7-dimethoxy-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-[2-[(2-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]methanone
CID 70814889
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2-[(2-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]methanone;hydrochloride
CID 70814930
3,4-dihydro-1H-isoquinolin-2-yl-[2-[(3,4-dihydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]methanone
CID 4593673
(1R)-N-benzyl-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 906733

Frequently Asked Questions

What is the IUPAC name of [(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-[2-(1H-indol-6-ylmethyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanone?
The IUPAC name of [(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-[2-(1H-indol-6-ylmethyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanone (CID 70814864) is [(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-[2-(1H-indol-6-ylmethyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanone.
What is the SMILES notation for [(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-[2-(1H-indol-6-ylmethyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanone?
The canonical SMILES for [(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-[2-(1H-indol-6-ylmethyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanone is COc1cc2c(cc1OC)[C@@H](C)N(C(=O)C1Cc3ccccc3CN1Cc1ccc3cc[nH]c3c1)CC2.
What is the InChIKey of [(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-[2-(1H-indol-6-ylmethyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanone?
The InChIKey is HIQGEEVSZYRMQS-HFLPEKOISA-N. The full InChI is InChI=1S/C31H33N3O3/c1-20-26-17-30(37-3)29(36-2)16-24(26)11-13-34(20)31(35)28-15-23-6-4-5-7-25(23)19-33(28)18-21-8-9-22-10-12-32-27(22)14-21/h4-10,12,14,16-17,20,28,32H,11,13,15,18-19H2,1-3H3/t20-,28?/m1/s1.
What are the key properties of [(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-[2-(1H-indol-6-ylmethyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanone?
[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-[2-(1H-indol-6-ylmethyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanone has a molecular weight of 495.62 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-[2-(1H-indol-6-ylmethyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanone is sourced from PubChem (CID 70814864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).