3-[(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]furan-2-carboxylic acid

C15H14ClNO3 — CID 146134927

IUPAC3-[(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]furan-2-carboxylic acid
SMILESO=C(O)c1occc1CN1CCc2c(Cl)cccc2C1
InChIInChI=1S/C15H14ClNO3/c16-13-3-1-2-10-8-17(6-4-12(10)13)9-11-5-7-20-14(11)15(18)19/h1-3,5,7H,4,6,8-9H2,(H,18,19)
InChIKeyOVKJQMFULVPLAA-UHFFFAOYSA-N
MW291.73 g/mol
LogP3.19
Rot. Bonds3

About 3-[(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]furan-2-carboxylic acid

3-[(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]furan-2-carboxylic acid (PubChem CID 146134927) has the molecular formula C15H14ClNO3 and a molecular weight of 291.73 g/mol. Its IUPAC name is 3-[(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name3-[(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]furan-2-carboxylic acid
PubChem CID146134927
Molecular FormulaC15H14ClNO3
Molecular Weight291.73 g/mol
Exact Mass291.07
IUPAC Name3-[(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]furan-2-carboxylic acid
SMILESO=C(O)c1occc1CN1CCc2c(Cl)cccc2C1
InChIInChI=1S/C15H14ClNO3/c16-13-3-1-2-10-8-17(6-4-12(10)13)9-11-5-7-20-14(11)15(18)19/h1-3,5,7H,4,6,8-9H2,(H,18,19)
InChIKeyOVKJQMFULVPLAA-UHFFFAOYSA-N
XLogP3.19
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.73
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4-oxopiperidin-1-yl)methyl]furan-2-carboxylic acid
CID 61345549
2-(1-benzofuran-6-ylmethyl)-5-chloro-3,4-dihydro-1H-isoquinoline
CID 142556368
2-[(2-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559625
2-[(3-chloro-4-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559402
3-(thiomorpholin-4-ylmethyl)furan-2-carboxylic acid
CID 43153219
3-[(7-chloro-2,3-dioxoindol-1-yl)methyl]furan-2-carboxylic acid
CID 61355825
3-[(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)methyl]furan-2-carboxylic acid
CID 146136660
5-[(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3-thiazol-2-amine
CID 120900283
2-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-N,N-dimethylethanamine
CID 110456896
2-(8-chloro-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid
CID 82279794
cis-(1R,3S)-3-[2-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122066835
2-(quinolin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 69047243

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]furan-2-carboxylic acid?
The IUPAC name of 3-[(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]furan-2-carboxylic acid (CID 146134927) is 3-[(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]furan-2-carboxylic acid.
What is the SMILES notation for 3-[(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]furan-2-carboxylic acid?
The canonical SMILES for 3-[(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]furan-2-carboxylic acid is O=C(O)c1occc1CN1CCc2c(Cl)cccc2C1.
What is the InChIKey of 3-[(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]furan-2-carboxylic acid?
The InChIKey is OVKJQMFULVPLAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO3/c16-13-3-1-2-10-8-17(6-4-12(10)13)9-11-5-7-20-14(11)15(18)19/h1-3,5,7H,4,6,8-9H2,(H,18,19).
What are the key properties of 3-[(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]furan-2-carboxylic acid?
3-[(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]furan-2-carboxylic acid has a molecular weight of 291.73 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]furan-2-carboxylic acid is sourced from PubChem (CID 146134927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).