(1-amino-2-cyclopropylpyridin-1-ium-4-yl)-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C19H22N3O+ — CID 147262789

IUPAC(1-amino-2-cyclopropylpyridin-1-ium-4-yl)-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESC[C@@H]1c2ccccc2CCN1C(=O)c1cc[n+](N)c(C2CC2)c1
InChIInChI=1S/C19H21N3O/c1-13-17-5-3-2-4-14(17)8-10-21(13)19(23)16-9-11-22(20)18(12-16)15-6-7-15/h2-5,9,11-13,15H,6-8,10H2,1H3,(H-,20,23)/p+1/t13-/m1/s1
InChIKeyCOWVYKSCCOHLEU-CYBMUJFWSA-O
MW308.40 g/mol
LogP2.32
Rot. Bonds2

About (1-amino-2-cyclopropylpyridin-1-ium-4-yl)-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone

(1-amino-2-cyclopropylpyridin-1-ium-4-yl)-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 147262789) has the molecular formula C19H22N3O+ and a molecular weight of 308.40 g/mol. Its IUPAC name is (1-amino-2-cyclopropylpyridin-1-ium-4-yl)-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

Compound Name(1-amino-2-cyclopropylpyridin-1-ium-4-yl)-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
PubChem CID147262789
Molecular FormulaC19H22N3O+
Molecular Weight308.40 g/mol
Exact Mass308.18
IUPAC Name(1-amino-2-cyclopropylpyridin-1-ium-4-yl)-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESC[C@@H]1c2ccccc2CCN1C(=O)c1cc[n+](N)c(C2CC2)c1
InChIInChI=1S/C19H21N3O/c1-13-17-5-3-2-4-14(17)8-10-21(13)19(23)16-9-11-22(20)18(12-16)15-6-7-15/h2-5,9,11-13,15H,6-8,10H2,1H3,(H-,20,23)/p+1/t13-/m1/s1
InChIKeyCOWVYKSCCOHLEU-CYBMUJFWSA-O
XLogP2.32
TPSA50.21 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-amino-2-cyclopropylpyridin-1-ium-4-yl)-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The IUPAC name of (1-amino-2-cyclopropylpyridin-1-ium-4-yl)-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 147262789) is (1-amino-2-cyclopropylpyridin-1-ium-4-yl)-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone.
What is the SMILES notation for (1-amino-2-cyclopropylpyridin-1-ium-4-yl)-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The canonical SMILES for (1-amino-2-cyclopropylpyridin-1-ium-4-yl)-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone is C[C@@H]1c2ccccc2CCN1C(=O)c1cc[n+](N)c(C2CC2)c1.
What is the InChIKey of (1-amino-2-cyclopropylpyridin-1-ium-4-yl)-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The InChIKey is COWVYKSCCOHLEU-CYBMUJFWSA-O. The full InChI is InChI=1S/C19H21N3O/c1-13-17-5-3-2-4-14(17)8-10-21(13)19(23)16-9-11-22(20)18(12-16)15-6-7-15/h2-5,9,11-13,15H,6-8,10H2,1H3,(H-,20,23)/p+1/t13-/m1/s1.
What are the key properties of (1-amino-2-cyclopropylpyridin-1-ium-4-yl)-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
(1-amino-2-cyclopropylpyridin-1-ium-4-yl)-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 308.40 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-amino-2-cyclopropylpyridin-1-ium-4-yl)-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 147262789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).