1-[6-(cyclopropylmethylamino)-8-methylisoquinolin-3-yl]-3-ethylurea

C17H22N4O — CID 67447951

IUPAC1-[6-(cyclopropylmethylamino)-8-methylisoquinolin-3-yl]-3-ethylurea
SMILESCCNC(=O)Nc1cc2cc(NCC3CC3)cc(C)c2cn1
InChIInChI=1S/C17H22N4O/c1-3-18-17(22)21-16-8-13-7-14(19-9-12-4-5-12)6-11(2)15(13)10-20-16/h6-8,10,12,19H,3-5,9H2,1-2H3,(H2,18,20,21,22)
InChIKeyXSADWEQRRBFTHE-UHFFFAOYSA-N
MW298.39 g/mol
LogP3.51
Rot. Bonds5

About 1-[6-(cyclopropylmethylamino)-8-methylisoquinolin-3-yl]-3-ethylurea

1-[6-(cyclopropylmethylamino)-8-methylisoquinolin-3-yl]-3-ethylurea (PubChem CID 67447951) has the molecular formula C17H22N4O and a molecular weight of 298.39 g/mol. Its IUPAC name is 1-[6-(cyclopropylmethylamino)-8-methylisoquinolin-3-yl]-3-ethylurea.

Molecular Properties

Compound Name1-[6-(cyclopropylmethylamino)-8-methylisoquinolin-3-yl]-3-ethylurea
PubChem CID67447951
Molecular FormulaC17H22N4O
Molecular Weight298.39 g/mol
Exact Mass298.18
IUPAC Name1-[6-(cyclopropylmethylamino)-8-methylisoquinolin-3-yl]-3-ethylurea
SMILESCCNC(=O)Nc1cc2cc(NCC3CC3)cc(C)c2cn1
InChIInChI=1S/C17H22N4O/c1-3-18-17(22)21-16-8-13-7-14(19-9-12-4-5-12)6-11(2)15(13)10-20-16/h6-8,10,12,19H,3-5,9H2,1-2H3,(H2,18,20,21,22)
InChIKeyXSADWEQRRBFTHE-UHFFFAOYSA-N
XLogP3.51
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-ethyl-3-[8-methyl-6-(pyridin-4-ylmethylamino)isoquinolin-3-yl]urea;hydrochloride
CID 67446869
1-(6-bromo-8-methylisoquinolin-3-yl)-3-ethylurea
CID 67449451
1-ethyl-3-[6-[(3-methoxyphenyl)methylamino]-8-methylisoquinolin-3-yl]urea
CID 67448151
1-ethyl-3-[6-(6-fluoro-3-pyridinyl)-8-methylisoquinolin-3-yl]urea
CID 67449436
1-ethyl-3-(8-methyl-6-naphthalen-2-ylisoquinolin-3-yl)urea
CID 67449892
1-ethyl-3-[5-(ethylamino)-8-methylisoquinolin-3-yl]urea
CID 67448411
N-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]methyl]cyclopropanecarboxamide
CID 123999228
1-ethyl-3-[8-(3-methylanilino)isoquinolin-3-yl]urea
CID 141308387
1-ethyl-3-[8-(4-methylanilino)isoquinolin-3-yl]urea
CID 141308384
N-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]methyl]acetamide
CID 66576105
1-ethyl-3-[8-[(2-methyl-3-pyridinyl)oxymethyl]isoquinolin-3-yl]urea;hydrochloride
CID 67449709
1-[6-[benzyl(triazol-1-yl)amino]-8-methylisoquinolin-3-yl]-3-ethylurea
CID 123663504

Frequently Asked Questions

What is the IUPAC name of 1-[6-(cyclopropylmethylamino)-8-methylisoquinolin-3-yl]-3-ethylurea?
The IUPAC name of 1-[6-(cyclopropylmethylamino)-8-methylisoquinolin-3-yl]-3-ethylurea (CID 67447951) is 1-[6-(cyclopropylmethylamino)-8-methylisoquinolin-3-yl]-3-ethylurea.
What is the SMILES notation for 1-[6-(cyclopropylmethylamino)-8-methylisoquinolin-3-yl]-3-ethylurea?
The canonical SMILES for 1-[6-(cyclopropylmethylamino)-8-methylisoquinolin-3-yl]-3-ethylurea is CCNC(=O)Nc1cc2cc(NCC3CC3)cc(C)c2cn1.
What is the InChIKey of 1-[6-(cyclopropylmethylamino)-8-methylisoquinolin-3-yl]-3-ethylurea?
The InChIKey is XSADWEQRRBFTHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O/c1-3-18-17(22)21-16-8-13-7-14(19-9-12-4-5-12)6-11(2)15(13)10-20-16/h6-8,10,12,19H,3-5,9H2,1-2H3,(H2,18,20,21,22).
What are the key properties of 1-[6-(cyclopropylmethylamino)-8-methylisoquinolin-3-yl]-3-ethylurea?
1-[6-(cyclopropylmethylamino)-8-methylisoquinolin-3-yl]-3-ethylurea has a molecular weight of 298.39 g/mol, XLogP of 3.51, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(cyclopropylmethylamino)-8-methylisoquinolin-3-yl]-3-ethylurea is sourced from PubChem (CID 67447951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).