(2-tert-butylpyrimidin-5-yl)-[(1R)-6,7-diethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C23H31N3O3 — CID 51499126

IUPAC(2-tert-butylpyrimidin-5-yl)-[(1R)-6,7-diethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCCOc1cc2c(cc1OCC)[C@@H](C)N(C(=O)c1cnc(C(C)(C)C)nc1)CC2
InChIInChI=1S/C23H31N3O3/c1-7-28-19-11-16-9-10-26(15(3)18(16)12-20(19)29-8-2)21(27)17-13-24-22(25-14-17)23(4,5)6/h11-15H,7-10H2,1-6H3/t15-/m1/s1
InChIKeyMNEJVYUWPMJPOB-OAHLLOKOSA-N
MW397.52 g/mol
LogP4.33
Rot. Bonds5

About (2-tert-butylpyrimidin-5-yl)-[(1R)-6,7-diethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone

(2-tert-butylpyrimidin-5-yl)-[(1R)-6,7-diethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 51499126) has the molecular formula C23H31N3O3 and a molecular weight of 397.52 g/mol. Its IUPAC name is (2-tert-butylpyrimidin-5-yl)-[(1R)-6,7-diethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

Compound Name(2-tert-butylpyrimidin-5-yl)-[(1R)-6,7-diethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
PubChem CID51499126
Molecular FormulaC23H31N3O3
Molecular Weight397.52 g/mol
Exact Mass397.24
IUPAC Name(2-tert-butylpyrimidin-5-yl)-[(1R)-6,7-diethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCCOc1cc2c(cc1OCC)[C@@H](C)N(C(=O)c1cnc(C(C)(C)C)nc1)CC2
InChIInChI=1S/C23H31N3O3/c1-7-28-19-11-16-9-10-26(15(3)18(16)12-20(19)29-8-2)21(27)17-13-24-22(25-14-17)23(4,5)6/h11-15H,7-10H2,1-6H3/t15-/m1/s1
InChIKeyMNEJVYUWPMJPOB-OAHLLOKOSA-N
XLogP4.33
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-pyridin-4-ylmethanone
CID 110713100
[3-ethoxy-4-(pyridin-4-ylmethoxy)phenyl]-(6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 166336141
ethyl 7-ethoxy-6-(ethylaminomethyl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 83957283
3-[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazine-2-carboxylic acid
CID 7189584
3-[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazine-2-carboxylic acid
CID 7189582
[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 7646919
7-ethoxy-6-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 139399567
(3,4-diethoxyphenyl)-[(1S)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 41048835
[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-(3,4,5-triethoxyphenyl)methanone
CID 8948754
[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-2-ylmethanone
CID 8016137
ethyl 7-ethoxy-6-[(3-hydroxypropylamino)methyl]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 112721840
7-ethoxy-6-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 155395845

Frequently Asked Questions

What is the IUPAC name of (2-tert-butylpyrimidin-5-yl)-[(1R)-6,7-diethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The IUPAC name of (2-tert-butylpyrimidin-5-yl)-[(1R)-6,7-diethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 51499126) is (2-tert-butylpyrimidin-5-yl)-[(1R)-6,7-diethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone.
What is the SMILES notation for (2-tert-butylpyrimidin-5-yl)-[(1R)-6,7-diethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The canonical SMILES for (2-tert-butylpyrimidin-5-yl)-[(1R)-6,7-diethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone is CCOc1cc2c(cc1OCC)[C@@H](C)N(C(=O)c1cnc(C(C)(C)C)nc1)CC2.
What is the InChIKey of (2-tert-butylpyrimidin-5-yl)-[(1R)-6,7-diethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The InChIKey is MNEJVYUWPMJPOB-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H31N3O3/c1-7-28-19-11-16-9-10-26(15(3)18(16)12-20(19)29-8-2)21(27)17-13-24-22(25-14-17)23(4,5)6/h11-15H,7-10H2,1-6H3/t15-/m1/s1.
What are the key properties of (2-tert-butylpyrimidin-5-yl)-[(1R)-6,7-diethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
(2-tert-butylpyrimidin-5-yl)-[(1R)-6,7-diethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 397.52 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-tert-butylpyrimidin-5-yl)-[(1R)-6,7-diethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 51499126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).