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

C27H28N4O2 — CID 154836586

IUPAC1-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1cccc2c1CCN(CC(=O)N1CCc3ccccc3C1)C2
InChIInChI=1S/C27H28N4O2/c32-26(31-16-13-20-7-4-5-8-21(20)18-31)19-30-15-14-24-22(17-30)9-6-12-25(24)29-27(33)28-23-10-2-1-3-11-23/h1-12H,13-19H2,(H2,28,29,33)
InChIKeyWQKAWEHDVSJJQX-UHFFFAOYSA-N
MW440.55 g/mol
LogP4.27
Rot. Bonds4

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

1-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea (PubChem CID 154836586) has the molecular formula C27H28N4O2 and a molecular weight of 440.55 g/mol. Its IUPAC name is 1-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea
PubChem CID154836586
Molecular FormulaC27H28N4O2
Molecular Weight440.55 g/mol
Exact Mass440.22
IUPAC Name1-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1cccc2c1CCN(CC(=O)N1CCc3ccccc3C1)C2
InChIInChI=1S/C27H28N4O2/c32-26(31-16-13-20-7-4-5-8-21(20)18-31)19-30-15-14-24-22(17-30)9-6-12-25(24)29-27(33)28-23-10-2-1-3-11-23/h1-12H,13-19H2,(H2,28,29,33)
InChIKeyWQKAWEHDVSJJQX-UHFFFAOYSA-N
XLogP4.27
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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
2-[5-[(2-fluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxo-N-phenylacetamide
CID 86936311
N-(4-hydroxycyclohexyl)-5-(phenylcarbamoylamino)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 86904589
1-phenyl-3-[2-(piperidin-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]urea;hydrochloride
CID 119931550
N-(2,3-dihydro-1-benzofuran-3-yl)-5-(phenylcarbamoylamino)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 86904653
1-[2-[(1-methylimidazol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea
CID 154748334
1-[2-[4-(methylamino)butanoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-methylphenyl)urea;hydrochloride
CID 119780223
1-[2-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea
CID 120792760
(3S)-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-phenylpiperidine-3-carboxamide
CID 42538473
N-[2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetamide
CID 166232149

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea?
The IUPAC name of 1-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea (CID 154836586) is 1-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea.
What is the SMILES notation for 1-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea?
The canonical SMILES for 1-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea is O=C(Nc1ccccc1)Nc1cccc2c1CCN(CC(=O)N1CCc3ccccc3C1)C2.
What is the InChIKey of 1-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea?
The InChIKey is WQKAWEHDVSJJQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O2/c32-26(31-16-13-20-7-4-5-8-21(20)18-31)19-30-15-14-24-22(17-30)9-6-12-25(24)29-27(33)28-23-10-2-1-3-11-23/h1-12H,13-19H2,(H2,28,29,33).
What are the key properties of 1-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea?
1-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea has a molecular weight of 440.55 g/mol, XLogP of 4.27, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea is sourced from PubChem (CID 154836586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).