(2S)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-(2-propan-2-ylimidazol-1-yl)propanamide

C20H28N4O — CID 97274088

IUPAC(2S)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-(2-propan-2-ylimidazol-1-yl)propanamide
SMILESCC(C)c1nccn1[C@@H](C)C(=O)NCCN1CCc2ccccc2C1
InChIInChI=1S/C20H28N4O/c1-15(2)19-21-10-13-24(19)16(3)20(25)22-9-12-23-11-8-17-6-4-5-7-18(17)14-23/h4-7,10,13,15-16H,8-9,11-12,14H2,1-3H3,(H,22,25)/t16-/m0/s1
InChIKeyMDEZXBSIHHMZOG-INIZCTEOSA-N
MW340.47 g/mol
LogP2.74
Rot. Bonds6

About (2S)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-(2-propan-2-ylimidazol-1-yl)propanamide

(2S)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-(2-propan-2-ylimidazol-1-yl)propanamide (PubChem CID 97274088) has the molecular formula C20H28N4O and a molecular weight of 340.47 g/mol. Its IUPAC name is (2S)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-(2-propan-2-ylimidazol-1-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-(2-propan-2-ylimidazol-1-yl)propanamide
PubChem CID97274088
Molecular FormulaC20H28N4O
Molecular Weight340.47 g/mol
Exact Mass340.23
IUPAC Name(2S)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-(2-propan-2-ylimidazol-1-yl)propanamide
SMILESCC(C)c1nccn1[C@@H](C)C(=O)NCCN1CCc2ccccc2C1
InChIInChI=1S/C20H28N4O/c1-15(2)19-21-10-13-24(19)16(3)20(25)22-9-12-23-11-8-17-6-4-5-7-18(17)14-23/h4-7,10,13,15-16H,8-9,11-12,14H2,1-3H3,(H,22,25)/t16-/m0/s1
InChIKeyMDEZXBSIHHMZOG-INIZCTEOSA-N
XLogP2.74
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-(2-propan-2-ylimidazol-1-yl)propanamide?
The IUPAC name of (2S)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-(2-propan-2-ylimidazol-1-yl)propanamide (CID 97274088) is (2S)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-(2-propan-2-ylimidazol-1-yl)propanamide.
What is the SMILES notation for (2S)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-(2-propan-2-ylimidazol-1-yl)propanamide?
The canonical SMILES for (2S)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-(2-propan-2-ylimidazol-1-yl)propanamide is CC(C)c1nccn1[C@@H](C)C(=O)NCCN1CCc2ccccc2C1.
What is the InChIKey of (2S)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-(2-propan-2-ylimidazol-1-yl)propanamide?
The InChIKey is MDEZXBSIHHMZOG-INIZCTEOSA-N. The full InChI is InChI=1S/C20H28N4O/c1-15(2)19-21-10-13-24(19)16(3)20(25)22-9-12-23-11-8-17-6-4-5-7-18(17)14-23/h4-7,10,13,15-16H,8-9,11-12,14H2,1-3H3,(H,22,25)/t16-/m0/s1.
What are the key properties of (2S)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-(2-propan-2-ylimidazol-1-yl)propanamide?
(2S)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-(2-propan-2-ylimidazol-1-yl)propanamide has a molecular weight of 340.47 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-(2-propan-2-ylimidazol-1-yl)propanamide is sourced from PubChem (CID 97274088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).