(3-methylpyrrolidin-1-yl)methyl isoquinoline-3-carboxylate

C16H18N2O2 — CID 127256928

IUPAC(3-methylpyrrolidin-1-yl)methyl isoquinoline-3-carboxylate
SMILESCC1CCN(COC(=O)c2cc3ccccc3cn2)C1
InChIInChI=1S/C16H18N2O2/c1-12-6-7-18(10-12)11-20-16(19)15-8-13-4-2-3-5-14(13)9-17-15/h2-5,8-9,12H,6-7,10-11H2,1H3
InChIKeyTYTUJJWWBHEKFX-UHFFFAOYSA-N
MW270.33 g/mol
LogP2.69
Rot. Bonds3

About (3-methylpyrrolidin-1-yl)methyl isoquinoline-3-carboxylate

(3-methylpyrrolidin-1-yl)methyl isoquinoline-3-carboxylate (PubChem CID 127256928) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is (3-methylpyrrolidin-1-yl)methyl isoquinoline-3-carboxylate.

Molecular Properties

Compound Name(3-methylpyrrolidin-1-yl)methyl isoquinoline-3-carboxylate
PubChem CID127256928
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name(3-methylpyrrolidin-1-yl)methyl isoquinoline-3-carboxylate
SMILESCC1CCN(COC(=O)c2cc3ccccc3cn2)C1
InChIInChI=1S/C16H18N2O2/c1-12-6-7-18(10-12)11-20-16(19)15-8-13-4-2-3-5-14(13)9-17-15/h2-5,8-9,12H,6-7,10-11H2,1H3
InChIKeyTYTUJJWWBHEKFX-UHFFFAOYSA-N
XLogP2.69
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

propyl isoquinoline-3-carboxylate
CID 162715167
ethane;methyl isoquinoline-3-carboxylate
CID 123724655
N-(4-methylcyclohexyl)isoquinoline-3-carboxamide
CID 22136395
isoquinoline-3-carboxylic acid;rhenium
CID 59015469
N-[[1-[(2-propan-2-ylpyrimidin-4-yl)methyl]piperidin-4-yl]methyl]isoquinoline-3-carboxamide
CID 131900167
4-methyl-1-(4-naphthalen-2-yloxybutyl)piperidine;oxalic acid
CID 2888640
N-[2-[(3S)-1-methylpiperidin-3-yl]ethyl]isoquinoline-3-carboxamide
CID 95194154
bis[(3-methylpiperidin-1-yl)methyl] dibenzofuran-2,8-dicarboxylate
CID 90678268
isoquinolin-3-yl-[4-(propan-2-ylamino)piperidin-1-yl]methanone
CID 90380558
2-(3-methylpyrrolidin-1-yl)-1-naphthalen-2-ylethanamine
CID 61224802
2-[2-[(3-methylpyrrolidin-1-yl)methyl]phenyl]acetohydrazide
CID 113314918
1,2,2-trifluoroethyl isoquinoline-3-carboxylate
CID 68871944

Frequently Asked Questions

What is the IUPAC name of (3-methylpyrrolidin-1-yl)methyl isoquinoline-3-carboxylate?
The IUPAC name of (3-methylpyrrolidin-1-yl)methyl isoquinoline-3-carboxylate (CID 127256928) is (3-methylpyrrolidin-1-yl)methyl isoquinoline-3-carboxylate.
What is the SMILES notation for (3-methylpyrrolidin-1-yl)methyl isoquinoline-3-carboxylate?
The canonical SMILES for (3-methylpyrrolidin-1-yl)methyl isoquinoline-3-carboxylate is CC1CCN(COC(=O)c2cc3ccccc3cn2)C1.
What is the InChIKey of (3-methylpyrrolidin-1-yl)methyl isoquinoline-3-carboxylate?
The InChIKey is TYTUJJWWBHEKFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-12-6-7-18(10-12)11-20-16(19)15-8-13-4-2-3-5-14(13)9-17-15/h2-5,8-9,12H,6-7,10-11H2,1H3.
What are the key properties of (3-methylpyrrolidin-1-yl)methyl isoquinoline-3-carboxylate?
(3-methylpyrrolidin-1-yl)methyl isoquinoline-3-carboxylate has a molecular weight of 270.33 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylpyrrolidin-1-yl)methyl isoquinoline-3-carboxylate is sourced from PubChem (CID 127256928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).