methyl N-[[3-(ethylcarbamoylamino)-5-(2-methyl-4-pyridinyl)isoquinolin-8-yl]methyl]-N-methylcarbamate

C22H25N5O3 — CID 66576338

IUPACmethyl N-[[3-(ethylcarbamoylamino)-5-(2-methyl-4-pyridinyl)isoquinolin-8-yl]methyl]-N-methylcarbamate
SMILESCCNC(=O)Nc1cc2c(-c3ccnc(C)c3)ccc(CN(C)C(=O)OC)c2cn1
InChIInChI=1S/C22H25N5O3/c1-5-23-21(28)26-20-11-18-17(15-8-9-24-14(2)10-15)7-6-16(19(18)12-25-20)13-27(3)22(29)30-4/h6-12H,5,13H2,1-4H3,(H2,23,25,26,28)
InChIKeyWWPLJRYNGPAHQA-UHFFFAOYSA-N
MW407.47 g/mol
LogP3.94
Rot. Bonds5

About methyl N-[[3-(ethylcarbamoylamino)-5-(2-methyl-4-pyridinyl)isoquinolin-8-yl]methyl]-N-methylcarbamate

methyl N-[[3-(ethylcarbamoylamino)-5-(2-methyl-4-pyridinyl)isoquinolin-8-yl]methyl]-N-methylcarbamate (PubChem CID 66576338) has the molecular formula C22H25N5O3 and a molecular weight of 407.47 g/mol. Its IUPAC name is methyl N-[[3-(ethylcarbamoylamino)-5-(2-methyl-4-pyridinyl)isoquinolin-8-yl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Namemethyl N-[[3-(ethylcarbamoylamino)-5-(2-methyl-4-pyridinyl)isoquinolin-8-yl]methyl]-N-methylcarbamate
PubChem CID66576338
Molecular FormulaC22H25N5O3
Molecular Weight407.47 g/mol
Exact Mass407.20
IUPAC Namemethyl N-[[3-(ethylcarbamoylamino)-5-(2-methyl-4-pyridinyl)isoquinolin-8-yl]methyl]-N-methylcarbamate
SMILESCCNC(=O)Nc1cc2c(-c3ccnc(C)c3)ccc(CN(C)C(=O)OC)c2cn1
InChIInChI=1S/C22H25N5O3/c1-5-23-21(28)26-20-11-18-17(15-8-9-24-14(2)10-15)7-6-16(19(18)12-25-20)13-27(3)22(29)30-4/h6-12H,5,13H2,1-4H3,(H2,23,25,26,28)
InChIKeyWWPLJRYNGPAHQA-UHFFFAOYSA-N
XLogP3.94
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl N-[[3-(ethylcarbamoylamino)-5-(2-methyl-4-pyridinyl)isoquinolin-8-yl]methyl]-N-methylcarbamate with MolForge

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Related Compounds

N-[[3-(ethylcarbamoylamino)-5-(2-methyl-4-pyridinyl)isoquinolin-8-yl]methyl]-3-methoxypropanamide
CID 66576334
[3-(ethylcarbamoylamino)-5-[2-(hydroxymethyl)-4-pyridinyl]isoquinolin-8-yl]methylcarbamic acid
CID 123138368
[5-(2-carbamoyl-4-pyridinyl)-3-(ethylcarbamoylamino)isoquinolin-8-yl]methylcarbamic acid
CID 123246444
3-[[3-(ethylcarbamoylamino)-5-(2-methyl-4-pyridinyl)isoquinolin-8-yl]amino]benzoic acid
CID 67450151
1-ethyl-3-[5-(5-fluoro-2-methyl-4-pyridinyl)-8-methylisoquinolin-3-yl]urea
CID 123474336
N-[[3-(ethylcarbamoylamino)-5-pyridin-4-ylisoquinolin-8-yl]methyl]-2-(1H-imidazol-5-yl)acetamide
CID 66576652
1-ethyl-3-[8-[(6-methyl-2-pyridinyl)amino]-5-pyridin-4-ylisoquinolin-3-yl]urea
CID 67450257
[3-(ethylcarbamoylamino)-5-pyridin-4-ylisoquinolin-8-yl]methyl N-[(1-methylimidazol-2-yl)methyl]carbamate
CID 123425870
1-ethyl-3-[5-(ethylamino)-8-methylisoquinolin-3-yl]urea
CID 67448411
3-[4-[3-(ethylcarbamoylamino)isoquinolin-5-yl]-2-pyridinyl]-N-methylpropanamide
CID 140659763
1-[3-(2-methyl-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-(pyridin-4-ylmethyl)urea
CID 71555314
ethane;1-ethyl-3-(4-methyl-2-pyridinyl)urea
CID 170575881

Frequently Asked Questions

What is the IUPAC name of methyl N-[[3-(ethylcarbamoylamino)-5-(2-methyl-4-pyridinyl)isoquinolin-8-yl]methyl]-N-methylcarbamate?
The IUPAC name of methyl N-[[3-(ethylcarbamoylamino)-5-(2-methyl-4-pyridinyl)isoquinolin-8-yl]methyl]-N-methylcarbamate (CID 66576338) is methyl N-[[3-(ethylcarbamoylamino)-5-(2-methyl-4-pyridinyl)isoquinolin-8-yl]methyl]-N-methylcarbamate.
What is the SMILES notation for methyl N-[[3-(ethylcarbamoylamino)-5-(2-methyl-4-pyridinyl)isoquinolin-8-yl]methyl]-N-methylcarbamate?
The canonical SMILES for methyl N-[[3-(ethylcarbamoylamino)-5-(2-methyl-4-pyridinyl)isoquinolin-8-yl]methyl]-N-methylcarbamate is CCNC(=O)Nc1cc2c(-c3ccnc(C)c3)ccc(CN(C)C(=O)OC)c2cn1.
What is the InChIKey of methyl N-[[3-(ethylcarbamoylamino)-5-(2-methyl-4-pyridinyl)isoquinolin-8-yl]methyl]-N-methylcarbamate?
The InChIKey is WWPLJRYNGPAHQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3/c1-5-23-21(28)26-20-11-18-17(15-8-9-24-14(2)10-15)7-6-16(19(18)12-25-20)13-27(3)22(29)30-4/h6-12H,5,13H2,1-4H3,(H2,23,25,26,28).
What are the key properties of methyl N-[[3-(ethylcarbamoylamino)-5-(2-methyl-4-pyridinyl)isoquinolin-8-yl]methyl]-N-methylcarbamate?
methyl N-[[3-(ethylcarbamoylamino)-5-(2-methyl-4-pyridinyl)isoquinolin-8-yl]methyl]-N-methylcarbamate has a molecular weight of 407.47 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[3-(ethylcarbamoylamino)-5-(2-methyl-4-pyridinyl)isoquinolin-8-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 66576338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).