1-[2-(dimethylamino)ethyl]-3-isoquinolin-6-yl-1-[(3-methoxyphenyl)methyl]urea

C22H26N4O2 — CID 138746611

IUPAC1-[2-(dimethylamino)ethyl]-3-isoquinolin-6-yl-1-[(3-methoxyphenyl)methyl]urea
SMILESCOc1cccc(CN(CCN(C)C)C(=O)Nc2ccc3cnccc3c2)c1
InChIInChI=1S/C22H26N4O2/c1-25(2)11-12-26(16-17-5-4-6-21(13-17)28-3)22(27)24-20-8-7-19-15-23-10-9-18(19)14-20/h4-10,13-15H,11-12,16H2,1-3H3,(H,24,27)
InChIKeyFHHNDBNMLTXZLV-UHFFFAOYSA-N
MW378.48 g/mol
LogP3.84
Rot. Bonds7

About 1-[2-(dimethylamino)ethyl]-3-isoquinolin-6-yl-1-[(3-methoxyphenyl)methyl]urea

1-[2-(dimethylamino)ethyl]-3-isoquinolin-6-yl-1-[(3-methoxyphenyl)methyl]urea (PubChem CID 138746611) has the molecular formula C22H26N4O2 and a molecular weight of 378.48 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-3-isoquinolin-6-yl-1-[(3-methoxyphenyl)methyl]urea.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-3-isoquinolin-6-yl-1-[(3-methoxyphenyl)methyl]urea
PubChem CID138746611
Molecular FormulaC22H26N4O2
Molecular Weight378.48 g/mol
Exact Mass378.21
IUPAC Name1-[2-(dimethylamino)ethyl]-3-isoquinolin-6-yl-1-[(3-methoxyphenyl)methyl]urea
SMILESCOc1cccc(CN(CCN(C)C)C(=O)Nc2ccc3cnccc3c2)c1
InChIInChI=1S/C22H26N4O2/c1-25(2)11-12-26(16-17-5-4-6-21(13-17)28-3)22(27)24-20-8-7-19-15-23-10-9-18(19)14-20/h4-10,13-15H,11-12,16H2,1-3H3,(H,24,27)
InChIKeyFHHNDBNMLTXZLV-UHFFFAOYSA-N
XLogP3.84
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-3-isoquinolin-6-yl-1-[(3-methoxyphenyl)methyl]urea?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-3-isoquinolin-6-yl-1-[(3-methoxyphenyl)methyl]urea (CID 138746611) is 1-[2-(dimethylamino)ethyl]-3-isoquinolin-6-yl-1-[(3-methoxyphenyl)methyl]urea.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-3-isoquinolin-6-yl-1-[(3-methoxyphenyl)methyl]urea?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-3-isoquinolin-6-yl-1-[(3-methoxyphenyl)methyl]urea is COc1cccc(CN(CCN(C)C)C(=O)Nc2ccc3cnccc3c2)c1.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-3-isoquinolin-6-yl-1-[(3-methoxyphenyl)methyl]urea?
The InChIKey is FHHNDBNMLTXZLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2/c1-25(2)11-12-26(16-17-5-4-6-21(13-17)28-3)22(27)24-20-8-7-19-15-23-10-9-18(19)14-20/h4-10,13-15H,11-12,16H2,1-3H3,(H,24,27).
What are the key properties of 1-[2-(dimethylamino)ethyl]-3-isoquinolin-6-yl-1-[(3-methoxyphenyl)methyl]urea?
1-[2-(dimethylamino)ethyl]-3-isoquinolin-6-yl-1-[(3-methoxyphenyl)methyl]urea has a molecular weight of 378.48 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-3-isoquinolin-6-yl-1-[(3-methoxyphenyl)methyl]urea is sourced from PubChem (CID 138746611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).