methyl 2-(2-iodobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate

C18H16INO3 — CID 78824654

IUPACmethyl 2-(2-iodobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)C1Cc2ccccc2CN1C(=O)c1ccccc1I
InChIInChI=1S/C18H16INO3/c1-23-18(22)16-10-12-6-2-3-7-13(12)11-20(16)17(21)14-8-4-5-9-15(14)19/h2-9,16H,10-11H2,1H3
InChIKeyDVZQQJTVDAZBCQ-UHFFFAOYSA-N
MW421.23 g/mol
LogP3.03
Rot. Bonds2

About methyl 2-(2-iodobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate

methyl 2-(2-iodobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 78824654) has the molecular formula C18H16INO3 and a molecular weight of 421.23 g/mol. Its IUPAC name is methyl 2-(2-iodobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-iodobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID78824654
Molecular FormulaC18H16INO3
Molecular Weight421.23 g/mol
Exact Mass421.02
IUPAC Namemethyl 2-(2-iodobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)C1Cc2ccccc2CN1C(=O)c1ccccc1I
InChIInChI=1S/C18H16INO3/c1-23-18(22)16-10-12-6-2-3-7-13(12)11-20(16)17(21)14-8-4-5-9-15(14)19/h2-9,16H,10-11H2,1H3
InChIKeyDVZQQJTVDAZBCQ-UHFFFAOYSA-N
XLogP3.03
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.23
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

methyl (3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 101383894
methyl 2-(2-chloro-5-methylsulfanylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 78824657
methyl 2-(2-chloro-4-fluorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 75402512
2-O-tert-butyl 3-O-methyl (3S)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 15500146
methyl (3R)-2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 2465943
methoxymethane;methyl 2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 91129001
methyl 2-[3-[(2-fluorobenzoyl)amino]-4-methylbenzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 78872591
3-[3-(3-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrazol-1-yl]propanoic acid
CID 19470511
methyl 2-[4-(thiophene-2-carbonylamino)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 78824676
methyl 2-[2-(azepan-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 86908624
methyl 2-(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 78895766
N,N-dimethylmethanamine;methyl 2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 91526196

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-iodobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of methyl 2-(2-iodobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 78824654) is methyl 2-(2-iodobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for methyl 2-(2-iodobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for methyl 2-(2-iodobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate is COC(=O)C1Cc2ccccc2CN1C(=O)c1ccccc1I.
What is the InChIKey of methyl 2-(2-iodobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is DVZQQJTVDAZBCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16INO3/c1-23-18(22)16-10-12-6-2-3-7-13(12)11-20(16)17(21)14-8-4-5-9-15(14)19/h2-9,16H,10-11H2,1H3.
What are the key properties of methyl 2-(2-iodobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
methyl 2-(2-iodobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 421.23 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-iodobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 78824654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).