2-[2-[[(S)-1H-imidazol-2-yl(pyridin-3-yl)methyl]amino]ethyl]-3,4-dihydroisoquinolin-1-one

C20H21N5O — CID 99843229

IUPAC2-[2-[[(S)-1H-imidazol-2-yl(pyridin-3-yl)methyl]amino]ethyl]-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2ccccc2CCN1CCN[C@@H](c1cccnc1)c1ncc[nH]1
InChIInChI=1S/C20H21N5O/c26-20-17-6-2-1-4-15(17)7-12-25(20)13-11-22-18(19-23-9-10-24-19)16-5-3-8-21-14-16/h1-6,8-10,14,18,22H,7,11-13H2,(H,23,24)/t18-/m0/s1
InChIKeyYRSBBPRTXWXSQS-SFHVURJKSA-N
MW347.42 g/mol
LogP2.18
Rot. Bonds6

About 2-[2-[[(S)-1H-imidazol-2-yl(pyridin-3-yl)methyl]amino]ethyl]-3,4-dihydroisoquinolin-1-one

2-[2-[[(S)-1H-imidazol-2-yl(pyridin-3-yl)methyl]amino]ethyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 99843229) has the molecular formula C20H21N5O and a molecular weight of 347.42 g/mol. Its IUPAC name is 2-[2-[[(S)-1H-imidazol-2-yl(pyridin-3-yl)methyl]amino]ethyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-[2-[[(S)-1H-imidazol-2-yl(pyridin-3-yl)methyl]amino]ethyl]-3,4-dihydroisoquinolin-1-one
PubChem CID99843229
Molecular FormulaC20H21N5O
Molecular Weight347.42 g/mol
Exact Mass347.17
IUPAC Name2-[2-[[(S)-1H-imidazol-2-yl(pyridin-3-yl)methyl]amino]ethyl]-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2ccccc2CCN1CCN[C@@H](c1cccnc1)c1ncc[nH]1
InChIInChI=1S/C20H21N5O/c26-20-17-6-2-1-4-15(17)7-12-25(20)13-11-22-18(19-23-9-10-24-19)16-5-3-8-21-14-16/h1-6,8-10,14,18,22H,7,11-13H2,(H,23,24)/t18-/m0/s1
InChIKeyYRSBBPRTXWXSQS-SFHVURJKSA-N
XLogP2.18
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(S)-1H-imidazol-2-yl(pyridin-3-yl)methyl]amino]ethyl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-[2-[[(S)-1H-imidazol-2-yl(pyridin-3-yl)methyl]amino]ethyl]-3,4-dihydroisoquinolin-1-one (CID 99843229) is 2-[2-[[(S)-1H-imidazol-2-yl(pyridin-3-yl)methyl]amino]ethyl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-[2-[[(S)-1H-imidazol-2-yl(pyridin-3-yl)methyl]amino]ethyl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-[2-[[(S)-1H-imidazol-2-yl(pyridin-3-yl)methyl]amino]ethyl]-3,4-dihydroisoquinolin-1-one is O=C1c2ccccc2CCN1CCN[C@@H](c1cccnc1)c1ncc[nH]1.
What is the InChIKey of 2-[2-[[(S)-1H-imidazol-2-yl(pyridin-3-yl)methyl]amino]ethyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is YRSBBPRTXWXSQS-SFHVURJKSA-N. The full InChI is InChI=1S/C20H21N5O/c26-20-17-6-2-1-4-15(17)7-12-25(20)13-11-22-18(19-23-9-10-24-19)16-5-3-8-21-14-16/h1-6,8-10,14,18,22H,7,11-13H2,(H,23,24)/t18-/m0/s1.
What are the key properties of 2-[2-[[(S)-1H-imidazol-2-yl(pyridin-3-yl)methyl]amino]ethyl]-3,4-dihydroisoquinolin-1-one?
2-[2-[[(S)-1H-imidazol-2-yl(pyridin-3-yl)methyl]amino]ethyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 347.42 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(S)-1H-imidazol-2-yl(pyridin-3-yl)methyl]amino]ethyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 99843229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).