3-[1-(aminomethyl)-6,8-dimethoxyisoquinolin-4-yl]-1-methyl-1-(pyridin-3-ylmethyl)urea

C20H23N5O3 — CID 59341069

IUPAC3-[1-(aminomethyl)-6,8-dimethoxyisoquinolin-4-yl]-1-methyl-1-(pyridin-3-ylmethyl)urea
SMILESCOc1cc(OC)c2c(CN)ncc(NC(=O)N(C)Cc3cccnc3)c2c1
InChIInChI=1S/C20H23N5O3/c1-25(12-13-5-4-6-22-10-13)20(26)24-17-11-23-16(9-21)19-15(17)7-14(27-2)8-18(19)28-3/h4-8,10-11H,9,12,21H2,1-3H3,(H,24,26)
InChIKeyFTMQFUVKNRFZMM-UHFFFAOYSA-N
MW381.44 g/mol
LogP2.77
Rot. Bonds6

About 3-[1-(aminomethyl)-6,8-dimethoxyisoquinolin-4-yl]-1-methyl-1-(pyridin-3-ylmethyl)urea

3-[1-(aminomethyl)-6,8-dimethoxyisoquinolin-4-yl]-1-methyl-1-(pyridin-3-ylmethyl)urea (PubChem CID 59341069) has the molecular formula C20H23N5O3 and a molecular weight of 381.44 g/mol. Its IUPAC name is 3-[1-(aminomethyl)-6,8-dimethoxyisoquinolin-4-yl]-1-methyl-1-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name3-[1-(aminomethyl)-6,8-dimethoxyisoquinolin-4-yl]-1-methyl-1-(pyridin-3-ylmethyl)urea
PubChem CID59341069
Molecular FormulaC20H23N5O3
Molecular Weight381.44 g/mol
Exact Mass381.18
IUPAC Name3-[1-(aminomethyl)-6,8-dimethoxyisoquinolin-4-yl]-1-methyl-1-(pyridin-3-ylmethyl)urea
SMILESCOc1cc(OC)c2c(CN)ncc(NC(=O)N(C)Cc3cccnc3)c2c1
InChIInChI=1S/C20H23N5O3/c1-25(12-13-5-4-6-22-10-13)20(26)24-17-11-23-16(9-21)19-15(17)7-14(27-2)8-18(19)28-3/h4-8,10-11H,9,12,21H2,1-3H3,(H,24,26)
InChIKeyFTMQFUVKNRFZMM-UHFFFAOYSA-N
XLogP2.77
TPSA102.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[1-(aminomethyl)-6,8-dimethoxyisoquinolin-4-yl]-1-methyl-1-(pyridin-3-ylmethyl)urea with MolForge

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Related Compounds

tert-butyl N-[[6,8-dimethoxy-4-[[methyl(pyridin-3-ylmethyl)carbamoyl]amino]isoquinolin-1-yl]methyl]carbamate
CID 59341077
1-(aminomethyl)-6,8-dimethoxy-N-(1-pyridin-3-ylethyl)isoquinoline-4-carboxamide;hydrochloride
CID 68614782
3,5-dimethoxy-N-methyl-N-(pyridin-3-ylmethyl)benzamide
CID 6734292
2-(2,5-dimethoxyphenyl)-N-methyl-N-(pyridin-3-ylmethyl)acetamide
CID 78806852
(E)-3-(2,5-dimethoxyphenyl)-N-methyl-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 78770928
1-methyl-3-propyl-1-(pyridin-3-ylmethyl)urea
CID 78786415
tert-butyl N-[[4-[benzyl(methyl)carbamoyl]-6,8-dimethoxyisoquinolin-1-yl]methyl]carbamate
CID 68614645
3-(3,5-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-1-(pyridin-3-ylmethyl)urea
CID 87009010
3-methoxy-N-methyl-4-propan-2-yloxy-N-(pyridin-3-ylmethyl)benzamide
CID 86932709
1-[2-(dimethylamino)ethyl]-3-(2-methoxy-5-methylphenyl)-1-(pyridin-3-ylmethyl)urea
CID 87009032
methyl 3-[methyl(pyridin-3-ylmethyl)amino]-3-oxopropanoate
CID 115174424
1-(2,4-dimethoxyphenyl)-3-(pyridin-3-ylmethyl)thiourea
CID 763140

Frequently Asked Questions

What is the IUPAC name of 3-[1-(aminomethyl)-6,8-dimethoxyisoquinolin-4-yl]-1-methyl-1-(pyridin-3-ylmethyl)urea?
The IUPAC name of 3-[1-(aminomethyl)-6,8-dimethoxyisoquinolin-4-yl]-1-methyl-1-(pyridin-3-ylmethyl)urea (CID 59341069) is 3-[1-(aminomethyl)-6,8-dimethoxyisoquinolin-4-yl]-1-methyl-1-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 3-[1-(aminomethyl)-6,8-dimethoxyisoquinolin-4-yl]-1-methyl-1-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 3-[1-(aminomethyl)-6,8-dimethoxyisoquinolin-4-yl]-1-methyl-1-(pyridin-3-ylmethyl)urea is COc1cc(OC)c2c(CN)ncc(NC(=O)N(C)Cc3cccnc3)c2c1.
What is the InChIKey of 3-[1-(aminomethyl)-6,8-dimethoxyisoquinolin-4-yl]-1-methyl-1-(pyridin-3-ylmethyl)urea?
The InChIKey is FTMQFUVKNRFZMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3/c1-25(12-13-5-4-6-22-10-13)20(26)24-17-11-23-16(9-21)19-15(17)7-14(27-2)8-18(19)28-3/h4-8,10-11H,9,12,21H2,1-3H3,(H,24,26).
What are the key properties of 3-[1-(aminomethyl)-6,8-dimethoxyisoquinolin-4-yl]-1-methyl-1-(pyridin-3-ylmethyl)urea?
3-[1-(aminomethyl)-6,8-dimethoxyisoquinolin-4-yl]-1-methyl-1-(pyridin-3-ylmethyl)urea has a molecular weight of 381.44 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(aminomethyl)-6,8-dimethoxyisoquinolin-4-yl]-1-methyl-1-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 59341069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).