1-[2-[(1S)-1-(5-ethyl-1,3,4-oxadiazol-2-yl)ethyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea

C22H25N5O2 — CID 97315772

IUPAC1-[2-[(1S)-1-(5-ethyl-1,3,4-oxadiazol-2-yl)ethyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea
SMILESCCc1nnc([C@H](C)N2CCc3c(cccc3NC(=O)Nc3ccccc3)C2)o1
InChIInChI=1S/C22H25N5O2/c1-3-20-25-26-21(29-20)15(2)27-13-12-18-16(14-27)8-7-11-19(18)24-22(28)23-17-9-5-4-6-10-17/h4-11,15H,3,12-14H2,1-2H3,(H2,23,24,28)/t15-/m0/s1
InChIKeyGDBNAYJAZWFLIU-HNNXBMFYSA-N
MW391.48 g/mol
LogP4.40
Rot. Bonds5

About 1-[2-[(1S)-1-(5-ethyl-1,3,4-oxadiazol-2-yl)ethyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea

1-[2-[(1S)-1-(5-ethyl-1,3,4-oxadiazol-2-yl)ethyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea (PubChem CID 97315772) has the molecular formula C22H25N5O2 and a molecular weight of 391.48 g/mol. Its IUPAC name is 1-[2-[(1S)-1-(5-ethyl-1,3,4-oxadiazol-2-yl)ethyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[2-[(1S)-1-(5-ethyl-1,3,4-oxadiazol-2-yl)ethyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea
PubChem CID97315772
Molecular FormulaC22H25N5O2
Molecular Weight391.48 g/mol
Exact Mass391.20
IUPAC Name1-[2-[(1S)-1-(5-ethyl-1,3,4-oxadiazol-2-yl)ethyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea
SMILESCCc1nnc([C@H](C)N2CCc3c(cccc3NC(=O)Nc3ccccc3)C2)o1
InChIInChI=1S/C22H25N5O2/c1-3-20-25-26-21(29-20)15(2)27-13-12-18-16(14-27)8-7-11-19(18)24-22(28)23-17-9-5-4-6-10-17/h4-11,15H,3,12-14H2,1-2H3,(H2,23,24,28)/t15-/m0/s1
InChIKeyGDBNAYJAZWFLIU-HNNXBMFYSA-N
XLogP4.40
TPSA83.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea
CID 75463072
N-(2-fluorophenyl)-2-[5-(phenylcarbamoylamino)-3,4-dihydro-1H-isoquinolin-2-yl]propanamide
CID 86904541
N-methyl-2-[5-(phenylcarbamoylamino)-3,4-dihydro-1H-isoquinolin-2-yl]-N-propan-2-ylacetamide
CID 75463073
1-[2-(2-hydroxy-2-methylpropyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea
CID 111111655
2-[5-[(4-methylphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxo-N-phenylacetamide
CID 86903638
1-[2-[(1-methylimidazol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea
CID 154748334
1-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea
CID 154836586
1-[2-(4-methylpyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea
CID 133309464
1-[2-[(2-methyl-1,3-oxazol-5-yl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-methylphenyl)urea
CID 126826797
2-[5-[(2-fluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxo-N-phenylacetamide
CID 86936311
N-(3-chlorophenyl)-4-[1-(5-ethyl-1,3,4-oxadiazol-2-yl)ethyl]-1,4-diazepane-1-carboxamide
CID 71931752
1-phenyl-3-[2-(piperidin-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]urea;hydrochloride
CID 119931550

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1S)-1-(5-ethyl-1,3,4-oxadiazol-2-yl)ethyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea?
The IUPAC name of 1-[2-[(1S)-1-(5-ethyl-1,3,4-oxadiazol-2-yl)ethyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea (CID 97315772) is 1-[2-[(1S)-1-(5-ethyl-1,3,4-oxadiazol-2-yl)ethyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea.
What is the SMILES notation for 1-[2-[(1S)-1-(5-ethyl-1,3,4-oxadiazol-2-yl)ethyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea?
The canonical SMILES for 1-[2-[(1S)-1-(5-ethyl-1,3,4-oxadiazol-2-yl)ethyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea is CCc1nnc([C@H](C)N2CCc3c(cccc3NC(=O)Nc3ccccc3)C2)o1.
What is the InChIKey of 1-[2-[(1S)-1-(5-ethyl-1,3,4-oxadiazol-2-yl)ethyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea?
The InChIKey is GDBNAYJAZWFLIU-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H25N5O2/c1-3-20-25-26-21(29-20)15(2)27-13-12-18-16(14-27)8-7-11-19(18)24-22(28)23-17-9-5-4-6-10-17/h4-11,15H,3,12-14H2,1-2H3,(H2,23,24,28)/t15-/m0/s1.
What are the key properties of 1-[2-[(1S)-1-(5-ethyl-1,3,4-oxadiazol-2-yl)ethyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea?
1-[2-[(1S)-1-(5-ethyl-1,3,4-oxadiazol-2-yl)ethyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea has a molecular weight of 391.48 g/mol, XLogP of 4.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1S)-1-(5-ethyl-1,3,4-oxadiazol-2-yl)ethyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea is sourced from PubChem (CID 97315772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).