[5-(2-carbamoyl-4-pyridinyl)-3-(ethylcarbamoylamino)isoquinolin-8-yl]methylcarbamic acid

C20H20N6O4 — CID 123246444

IUPAC[5-(2-carbamoyl-4-pyridinyl)-3-(ethylcarbamoylamino)isoquinolin-8-yl]methylcarbamic acid
SMILESCCNC(=O)Nc1cc2c(-c3ccnc(C(N)=O)c3)ccc(CNC(=O)O)c2cn1
InChIInChI=1S/C20H20N6O4/c1-2-22-19(28)26-17-8-14-13(11-5-6-23-16(7-11)18(21)27)4-3-12(9-25-20(29)30)15(14)10-24-17/h3-8,10,25H,2,9H2,1H3,(H2,21,27)(H,29,30)(H2,22,24,26,28)
InChIKeyRSYIJBPPTTZWAP-UHFFFAOYSA-N
MW408.42 g/mol
LogP2.30
Rot. Bonds6

About [5-(2-carbamoyl-4-pyridinyl)-3-(ethylcarbamoylamino)isoquinolin-8-yl]methylcarbamic acid

[5-(2-carbamoyl-4-pyridinyl)-3-(ethylcarbamoylamino)isoquinolin-8-yl]methylcarbamic acid (PubChem CID 123246444) has the molecular formula C20H20N6O4 and a molecular weight of 408.42 g/mol. Its IUPAC name is [5-(2-carbamoyl-4-pyridinyl)-3-(ethylcarbamoylamino)isoquinolin-8-yl]methylcarbamic acid.

Molecular Properties

Compound Name[5-(2-carbamoyl-4-pyridinyl)-3-(ethylcarbamoylamino)isoquinolin-8-yl]methylcarbamic acid
PubChem CID123246444
Molecular FormulaC20H20N6O4
Molecular Weight408.42 g/mol
Exact Mass408.15
IUPAC Name[5-(2-carbamoyl-4-pyridinyl)-3-(ethylcarbamoylamino)isoquinolin-8-yl]methylcarbamic acid
SMILESCCNC(=O)Nc1cc2c(-c3ccnc(C(N)=O)c3)ccc(CNC(=O)O)c2cn1
InChIInChI=1S/C20H20N6O4/c1-2-22-19(28)26-17-8-14-13(11-5-6-23-16(7-11)18(21)27)4-3-12(9-25-20(29)30)15(14)10-24-17/h3-8,10,25H,2,9H2,1H3,(H2,21,27)(H,29,30)(H2,22,24,26,28)
InChIKeyRSYIJBPPTTZWAP-UHFFFAOYSA-N
XLogP2.30
TPSA159.33 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 52.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-(2-carbamoyl-4-pyridinyl)-3-(ethylcarbamoylamino)isoquinolin-8-yl]methylcarbamic acid?
The IUPAC name of [5-(2-carbamoyl-4-pyridinyl)-3-(ethylcarbamoylamino)isoquinolin-8-yl]methylcarbamic acid (CID 123246444) is [5-(2-carbamoyl-4-pyridinyl)-3-(ethylcarbamoylamino)isoquinolin-8-yl]methylcarbamic acid.
What is the SMILES notation for [5-(2-carbamoyl-4-pyridinyl)-3-(ethylcarbamoylamino)isoquinolin-8-yl]methylcarbamic acid?
The canonical SMILES for [5-(2-carbamoyl-4-pyridinyl)-3-(ethylcarbamoylamino)isoquinolin-8-yl]methylcarbamic acid is CCNC(=O)Nc1cc2c(-c3ccnc(C(N)=O)c3)ccc(CNC(=O)O)c2cn1.
What is the InChIKey of [5-(2-carbamoyl-4-pyridinyl)-3-(ethylcarbamoylamino)isoquinolin-8-yl]methylcarbamic acid?
The InChIKey is RSYIJBPPTTZWAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O4/c1-2-22-19(28)26-17-8-14-13(11-5-6-23-16(7-11)18(21)27)4-3-12(9-25-20(29)30)15(14)10-24-17/h3-8,10,25H,2,9H2,1H3,(H2,21,27)(H,29,30)(H2,22,24,26,28).
What are the key properties of [5-(2-carbamoyl-4-pyridinyl)-3-(ethylcarbamoylamino)isoquinolin-8-yl]methylcarbamic acid?
[5-(2-carbamoyl-4-pyridinyl)-3-(ethylcarbamoylamino)isoquinolin-8-yl]methylcarbamic acid has a molecular weight of 408.42 g/mol, XLogP of 2.30, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-carbamoyl-4-pyridinyl)-3-(ethylcarbamoylamino)isoquinolin-8-yl]methylcarbamic acid is sourced from PubChem (CID 123246444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).