methyl 2-[2-[2-(4-bromophenyl)pyrrolidin-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

C23H25BrN2O3 — CID 55830194

IUPACmethyl 2-[2-[2-(4-bromophenyl)pyrrolidin-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)C1Cc2ccccc2CN1C(=O)CN1CCCC1c1ccc(Br)cc1
InChIInChI=1S/C23H25BrN2O3/c1-29-23(28)21-13-17-5-2-3-6-18(17)14-26(21)22(27)15-25-12-4-7-20(25)16-8-10-19(24)11-9-16/h2-3,5-6,8-11,20-21H,4,7,12-15H2,1H3
InChIKeyRBQONYOIPVDHHT-UHFFFAOYSA-N
MW457.37 g/mol
LogP3.71
Rot. Bonds4

About methyl 2-[2-[2-(4-bromophenyl)pyrrolidin-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

methyl 2-[2-[2-(4-bromophenyl)pyrrolidin-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 55830194) has the molecular formula C23H25BrN2O3 and a molecular weight of 457.37 g/mol. Its IUPAC name is methyl 2-[2-[2-(4-bromophenyl)pyrrolidin-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-[2-(4-bromophenyl)pyrrolidin-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID55830194
Molecular FormulaC23H25BrN2O3
Molecular Weight457.37 g/mol
Exact Mass456.10
IUPAC Namemethyl 2-[2-[2-(4-bromophenyl)pyrrolidin-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)C1Cc2ccccc2CN1C(=O)CN1CCCC1c1ccc(Br)cc1
InChIInChI=1S/C23H25BrN2O3/c1-29-23(28)21-13-17-5-2-3-6-18(17)14-26(21)22(27)15-25-12-4-7-20(25)16-8-10-19(24)11-9-16/h2-3,5-6,8-11,20-21H,4,7,12-15H2,1H3
InChIKeyRBQONYOIPVDHHT-UHFFFAOYSA-N
XLogP3.71
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.37
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-[2-[2-(4-bromophenyl)pyrrolidin-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate with MolForge

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Related Compounds

methyl 2-[2-(azepan-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 86908624
methyl (3R)-2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 2465943
methyl (3S)-2-[2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 124776377
methyl (3R)-2-[2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 52537618
methyl (3S)-2-[2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 124776376
methyl 2-[2-(4-ethoxycarbonylpiperidin-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 55410979
methyl 2-[2-(2-bromophenoxy)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 78635873
methyl (3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 101383894
methyl 2-[2-(4-bromophenoxy)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 78824668
methyl 2-[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 112769330
methyl (3S)-2-[2-(2-oxo-1,3-thiazol-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 99838445
methyl 2-[2-[4-(2-phenoxyethyl)piperazin-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 55410566

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[2-(4-bromophenyl)pyrrolidin-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of methyl 2-[2-[2-(4-bromophenyl)pyrrolidin-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 55830194) is methyl 2-[2-[2-(4-bromophenyl)pyrrolidin-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for methyl 2-[2-[2-(4-bromophenyl)pyrrolidin-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for methyl 2-[2-[2-(4-bromophenyl)pyrrolidin-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is COC(=O)C1Cc2ccccc2CN1C(=O)CN1CCCC1c1ccc(Br)cc1.
What is the InChIKey of methyl 2-[2-[2-(4-bromophenyl)pyrrolidin-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is RBQONYOIPVDHHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrN2O3/c1-29-23(28)21-13-17-5-2-3-6-18(17)14-26(21)22(27)15-25-12-4-7-20(25)16-8-10-19(24)11-9-16/h2-3,5-6,8-11,20-21H,4,7,12-15H2,1H3.
What are the key properties of methyl 2-[2-[2-(4-bromophenyl)pyrrolidin-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
methyl 2-[2-[2-(4-bromophenyl)pyrrolidin-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 457.37 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[2-(4-bromophenyl)pyrrolidin-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 55830194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).