N-[3-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-3-methylimidazole-4-carboxamide

C23H26N4O3 — CID 90335187

IUPACN-[3-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-3-methylimidazole-4-carboxamide
SMILESCn1cncc1C(=O)Nc1cccc(OC[C@@H](O)CN2CCc3ccccc3C2)c1
InChIInChI=1S/C23H26N4O3/c1-26-16-24-12-22(26)23(29)25-19-7-4-8-21(11-19)30-15-20(28)14-27-10-9-17-5-2-3-6-18(17)13-27/h2-8,11-12,16,20,28H,9-10,13-15H2,1H3,(H,25,29)/t20-/m0/s1
InChIKeyJPOGNNUFNZPYTC-FQEVSTJZSA-N
MW406.49 g/mol
LogP2.47
Rot. Bonds7

About N-[3-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-3-methylimidazole-4-carboxamide

N-[3-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-3-methylimidazole-4-carboxamide (PubChem CID 90335187) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is N-[3-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-3-methylimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-3-methylimidazole-4-carboxamide
PubChem CID90335187
Molecular FormulaC23H26N4O3
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC NameN-[3-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-3-methylimidazole-4-carboxamide
SMILESCn1cncc1C(=O)Nc1cccc(OC[C@@H](O)CN2CCc3ccccc3C2)c1
InChIInChI=1S/C23H26N4O3/c1-26-16-24-12-22(26)23(29)25-19-7-4-8-21(11-19)30-15-20(28)14-27-10-9-17-5-2-3-6-18(17)13-27/h2-8,11-12,16,20,28H,9-10,13-15H2,1H3,(H,25,29)/t20-/m0/s1
InChIKeyJPOGNNUFNZPYTC-FQEVSTJZSA-N
XLogP2.47
TPSA79.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(E)-N-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-2-methyl-3-[(methylideneamino)methylideneamino]prop-2-enamide
CID 129072510
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(dimethylamino)phenoxy]propan-2-ol
CID 59563455
3-[2-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-oxoethoxy]-N-[2-(3-methylimidazol-4-yl)ethyl]benzamide
CID 118547109
1-[3-[2-hydroxy-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propoxy]phenyl]ethanone
CID 111107421
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-methoxypyrimidin-5-yl)phenoxy]propan-2-ol
CID 90335168
1-[3-[(benzylamino)methyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 45239451
N-[2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]acetamide
CID 97243371
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[[2-methoxyethyl(methyl)amino]methyl]phenoxy]propan-2-ol
CID 45169710
N-[2-[[3-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]methylamino]ethyl]acetamide
CID 25292513
(2R)-1-(2,3-dihydro-1H-inden-5-yloxy)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 762913
1-[3-[[dicyclopropylmethyl(methyl)amino]methyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 45206262
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]phenoxy]propan-2-ol
CID 25385262

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-3-methylimidazole-4-carboxamide?
The IUPAC name of N-[3-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-3-methylimidazole-4-carboxamide (CID 90335187) is N-[3-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-3-methylimidazole-4-carboxamide.
What is the SMILES notation for N-[3-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-3-methylimidazole-4-carboxamide?
The canonical SMILES for N-[3-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-3-methylimidazole-4-carboxamide is Cn1cncc1C(=O)Nc1cccc(OC[C@@H](O)CN2CCc3ccccc3C2)c1.
What is the InChIKey of N-[3-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-3-methylimidazole-4-carboxamide?
The InChIKey is JPOGNNUFNZPYTC-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H26N4O3/c1-26-16-24-12-22(26)23(29)25-19-7-4-8-21(11-19)30-15-20(28)14-27-10-9-17-5-2-3-6-18(17)13-27/h2-8,11-12,16,20,28H,9-10,13-15H2,1H3,(H,25,29)/t20-/m0/s1.
What are the key properties of N-[3-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-3-methylimidazole-4-carboxamide?
N-[3-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-3-methylimidazole-4-carboxamide has a molecular weight of 406.49 g/mol, XLogP of 2.47, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-3-methylimidazole-4-carboxamide is sourced from PubChem (CID 90335187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).