1-[6-[benzyl(triazol-1-yl)amino]-8-methylisoquinolin-3-yl]-3-ethylurea

C22H23N7O — CID 123663504

IUPAC1-[6-[benzyl(triazol-1-yl)amino]-8-methylisoquinolin-3-yl]-3-ethylurea
SMILESCCNC(=O)Nc1cc2cc(N(Cc3ccccc3)n3ccnn3)cc(C)c2cn1
InChIInChI=1S/C22H23N7O/c1-3-23-22(30)26-21-13-18-12-19(11-16(2)20(18)14-24-21)28(29-10-9-25-27-29)15-17-7-5-4-6-8-17/h4-14H,3,15H2,1-2H3,(H2,23,24,26,30)
InChIKeyNXPAWXTUPLBLOO-UHFFFAOYSA-N
MW401.47 g/mol
LogP3.75
Rot. Bonds6

About 1-[6-[benzyl(triazol-1-yl)amino]-8-methylisoquinolin-3-yl]-3-ethylurea

1-[6-[benzyl(triazol-1-yl)amino]-8-methylisoquinolin-3-yl]-3-ethylurea (PubChem CID 123663504) has the molecular formula C22H23N7O and a molecular weight of 401.47 g/mol. Its IUPAC name is 1-[6-[benzyl(triazol-1-yl)amino]-8-methylisoquinolin-3-yl]-3-ethylurea.

Molecular Properties

Compound Name1-[6-[benzyl(triazol-1-yl)amino]-8-methylisoquinolin-3-yl]-3-ethylurea
PubChem CID123663504
Molecular FormulaC22H23N7O
Molecular Weight401.47 g/mol
Exact Mass401.20
IUPAC Name1-[6-[benzyl(triazol-1-yl)amino]-8-methylisoquinolin-3-yl]-3-ethylurea
SMILESCCNC(=O)Nc1cc2cc(N(Cc3ccccc3)n3ccnn3)cc(C)c2cn1
InChIInChI=1S/C22H23N7O/c1-3-23-22(30)26-21-13-18-12-19(11-16(2)20(18)14-24-21)28(29-10-9-25-27-29)15-17-7-5-4-6-8-17/h4-14H,3,15H2,1-2H3,(H2,23,24,26,30)
InChIKeyNXPAWXTUPLBLOO-UHFFFAOYSA-N
XLogP3.75
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[6-[benzyl(triazol-1-yl)amino]-8-methylisoquinolin-3-yl]-3-ethylurea with MolForge

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Related Compounds

1-ethyl-3-(8-methyl-6-naphthalen-2-ylisoquinolin-3-yl)urea
CID 67449892
1-(6-bromo-8-methylisoquinolin-3-yl)-3-ethylurea
CID 67449451
1-ethyl-3-[8-methyl-6-(pyridin-4-ylmethylamino)isoquinolin-3-yl]urea;hydrochloride
CID 67446869
1-ethyl-3-[6-(6-fluoro-3-pyridinyl)-8-methylisoquinolin-3-yl]urea
CID 67449436
1-ethyl-3-[6-[(3-methoxyphenyl)methylamino]-8-methylisoquinolin-3-yl]urea
CID 67448151
1-[6-(cyclopropylmethylamino)-8-methylisoquinolin-3-yl]-3-ethylurea
CID 67447951
2-[3-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]phenyl]acetic acid
CID 67448484
1-ethyl-3-[8-(pyridin-2-yloxymethyl)isoquinolin-3-yl]urea
CID 67447739
1-ethyl-3-[8-(3-methylanilino)isoquinolin-3-yl]urea
CID 141308387
1-ethyl-3-[8-(4-methylanilino)isoquinolin-3-yl]urea
CID 141308384
1-ethyl-3-[8-(imidazo[1,2-a]pyridin-7-ylamino)isoquinolin-3-yl]urea
CID 67449904
1-ethyl-3-[8-[(2-methyl-3-pyridinyl)oxymethyl]isoquinolin-3-yl]urea;hydrochloride
CID 67449709

Frequently Asked Questions

What is the IUPAC name of 1-[6-[benzyl(triazol-1-yl)amino]-8-methylisoquinolin-3-yl]-3-ethylurea?
The IUPAC name of 1-[6-[benzyl(triazol-1-yl)amino]-8-methylisoquinolin-3-yl]-3-ethylurea (CID 123663504) is 1-[6-[benzyl(triazol-1-yl)amino]-8-methylisoquinolin-3-yl]-3-ethylurea.
What is the SMILES notation for 1-[6-[benzyl(triazol-1-yl)amino]-8-methylisoquinolin-3-yl]-3-ethylurea?
The canonical SMILES for 1-[6-[benzyl(triazol-1-yl)amino]-8-methylisoquinolin-3-yl]-3-ethylurea is CCNC(=O)Nc1cc2cc(N(Cc3ccccc3)n3ccnn3)cc(C)c2cn1.
What is the InChIKey of 1-[6-[benzyl(triazol-1-yl)amino]-8-methylisoquinolin-3-yl]-3-ethylurea?
The InChIKey is NXPAWXTUPLBLOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O/c1-3-23-22(30)26-21-13-18-12-19(11-16(2)20(18)14-24-21)28(29-10-9-25-27-29)15-17-7-5-4-6-8-17/h4-14H,3,15H2,1-2H3,(H2,23,24,26,30).
What are the key properties of 1-[6-[benzyl(triazol-1-yl)amino]-8-methylisoquinolin-3-yl]-3-ethylurea?
1-[6-[benzyl(triazol-1-yl)amino]-8-methylisoquinolin-3-yl]-3-ethylurea has a molecular weight of 401.47 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[benzyl(triazol-1-yl)amino]-8-methylisoquinolin-3-yl]-3-ethylurea is sourced from PubChem (CID 123663504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).