[4-(6-hydroxy-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methylurea

C21H25N3O3 — CID 166307445

IUPAC[4-(6-hydroxy-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methylurea
SMILESCC(C)C1c2ccc(O)cc2CCN1C(=O)c1ccc(CNC(N)=O)cc1
InChIInChI=1S/C21H25N3O3/c1-13(2)19-18-8-7-17(25)11-16(18)9-10-24(19)20(26)15-5-3-14(4-6-15)12-23-21(22)27/h3-8,11,13,19,25H,9-10,12H2,1-2H3,(H3,22,23,27)
InChIKeyMEXLJIUZTFGVHX-UHFFFAOYSA-N
MW367.45 g/mol
LogP2.96
Rot. Bonds4

About [4-(6-hydroxy-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methylurea

[4-(6-hydroxy-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methylurea (PubChem CID 166307445) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is [4-(6-hydroxy-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methylurea.

Molecular Properties

Compound Name[4-(6-hydroxy-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methylurea
PubChem CID166307445
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name[4-(6-hydroxy-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methylurea
SMILESCC(C)C1c2ccc(O)cc2CCN1C(=O)c1ccc(CNC(N)=O)cc1
InChIInChI=1S/C21H25N3O3/c1-13(2)19-18-8-7-17(25)11-16(18)9-10-24(19)20(26)15-5-3-14(4-6-15)12-23-21(22)27/h3-8,11,13,19,25H,9-10,12H2,1-2H3,(H3,22,23,27)
InChIKeyMEXLJIUZTFGVHX-UHFFFAOYSA-N
XLogP2.96
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-(6-hydroxy-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methylurea?
The IUPAC name of [4-(6-hydroxy-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methylurea (CID 166307445) is [4-(6-hydroxy-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methylurea.
What is the SMILES notation for [4-(6-hydroxy-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methylurea?
The canonical SMILES for [4-(6-hydroxy-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methylurea is CC(C)C1c2ccc(O)cc2CCN1C(=O)c1ccc(CNC(N)=O)cc1.
What is the InChIKey of [4-(6-hydroxy-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methylurea?
The InChIKey is MEXLJIUZTFGVHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-13(2)19-18-8-7-17(25)11-16(18)9-10-24(19)20(26)15-5-3-14(4-6-15)12-23-21(22)27/h3-8,11,13,19,25H,9-10,12H2,1-2H3,(H3,22,23,27).
What are the key properties of [4-(6-hydroxy-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methylurea?
[4-(6-hydroxy-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methylurea has a molecular weight of 367.45 g/mol, XLogP of 2.96, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-hydroxy-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methylurea is sourced from PubChem (CID 166307445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).