N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1-methyl-4-phenylimidazol-2-yl)propanamide

C25H30N4O2 — CID 118547129

IUPACN-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1-methyl-4-phenylimidazol-2-yl)propanamide
SMILESCn1cc(-c2ccccc2)nc1CCC(=O)NC[C@H](O)CN1CCc2ccccc2C1
InChIInChI=1S/C25H30N4O2/c1-28-18-23(20-8-3-2-4-9-20)27-24(28)11-12-25(31)26-15-22(30)17-29-14-13-19-7-5-6-10-21(19)16-29/h2-10,18,22,30H,11-17H2,1H3,(H,26,31)/t22-/m0/s1
InChIKeyLUFZHZMPHQGRFZ-QFIPXVFZSA-N
MW418.54 g/mol
LogP2.56
Rot. Bonds8

About N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1-methyl-4-phenylimidazol-2-yl)propanamide

N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1-methyl-4-phenylimidazol-2-yl)propanamide (PubChem CID 118547129) has the molecular formula C25H30N4O2 and a molecular weight of 418.54 g/mol. Its IUPAC name is N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1-methyl-4-phenylimidazol-2-yl)propanamide.

Molecular Properties

Compound NameN-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1-methyl-4-phenylimidazol-2-yl)propanamide
PubChem CID118547129
Molecular FormulaC25H30N4O2
Molecular Weight418.54 g/mol
Exact Mass418.24
IUPAC NameN-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1-methyl-4-phenylimidazol-2-yl)propanamide
SMILESCn1cc(-c2ccccc2)nc1CCC(=O)NC[C@H](O)CN1CCc2ccccc2C1
InChIInChI=1S/C25H30N4O2/c1-28-18-23(20-8-3-2-4-9-20)27-24(28)11-12-25(31)26-15-22(30)17-29-14-13-19-7-5-6-10-21(19)16-29/h2-10,18,22,30H,11-17H2,1H3,(H,26,31)/t22-/m0/s1
InChIKeyLUFZHZMPHQGRFZ-QFIPXVFZSA-N
XLogP2.56
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1-methyl-4-phenylimidazol-2-yl)propanamide?
The IUPAC name of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1-methyl-4-phenylimidazol-2-yl)propanamide (CID 118547129) is N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1-methyl-4-phenylimidazol-2-yl)propanamide.
What is the SMILES notation for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1-methyl-4-phenylimidazol-2-yl)propanamide?
The canonical SMILES for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1-methyl-4-phenylimidazol-2-yl)propanamide is Cn1cc(-c2ccccc2)nc1CCC(=O)NC[C@H](O)CN1CCc2ccccc2C1.
What is the InChIKey of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1-methyl-4-phenylimidazol-2-yl)propanamide?
The InChIKey is LUFZHZMPHQGRFZ-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H30N4O2/c1-28-18-23(20-8-3-2-4-9-20)27-24(28)11-12-25(31)26-15-22(30)17-29-14-13-19-7-5-6-10-21(19)16-29/h2-10,18,22,30H,11-17H2,1H3,(H,26,31)/t22-/m0/s1.
What are the key properties of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1-methyl-4-phenylimidazol-2-yl)propanamide?
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1-methyl-4-phenylimidazol-2-yl)propanamide has a molecular weight of 418.54 g/mol, XLogP of 2.56, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1-methyl-4-phenylimidazol-2-yl)propanamide is sourced from PubChem (CID 118547129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).