pyridin-3-ylmethyl N-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]methyl]carbamate

C20H21N5O3 — CID 66576184

IUPACpyridin-3-ylmethyl N-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]methyl]carbamate
SMILESCCNC(=O)Nc1cc2cccc(CNC(=O)OCc3cccnc3)c2cn1
InChIInChI=1S/C20H21N5O3/c1-2-22-19(26)25-18-9-15-6-3-7-16(17(15)12-23-18)11-24-20(27)28-13-14-5-4-8-21-10-14/h3-10,12H,2,11,13H2,1H3,(H,24,27)(H2,22,23,25,26)
InChIKeyVUBWPQRMKRTDTA-UHFFFAOYSA-N
MW379.42 g/mol
LogP3.20
Rot. Bonds6

About pyridin-3-ylmethyl N-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]methyl]carbamate

pyridin-3-ylmethyl N-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]methyl]carbamate (PubChem CID 66576184) has the molecular formula C20H21N5O3 and a molecular weight of 379.42 g/mol. Its IUPAC name is pyridin-3-ylmethyl N-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]methyl]carbamate.

Molecular Properties

Compound Namepyridin-3-ylmethyl N-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]methyl]carbamate
PubChem CID66576184
Molecular FormulaC20H21N5O3
Molecular Weight379.42 g/mol
Exact Mass379.16
IUPAC Namepyridin-3-ylmethyl N-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]methyl]carbamate
SMILESCCNC(=O)Nc1cc2cccc(CNC(=O)OCc3cccnc3)c2cn1
InChIInChI=1S/C20H21N5O3/c1-2-22-19(26)25-18-9-15-6-3-7-16(17(15)12-23-18)11-24-20(27)28-13-14-5-4-8-21-10-14/h3-10,12H,2,11,13H2,1H3,(H,24,27)(H2,22,23,25,26)
InChIKeyVUBWPQRMKRTDTA-UHFFFAOYSA-N
XLogP3.20
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]methyl]acetamide
CID 66576105
N-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]methyl]prop-2-ynamide
CID 123220049
N-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]methyl]pyridine-2-carboxamide
CID 66576180
N-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]methyl]cyclopropanecarboxamide
CID 123999228
1-ethyl-3-[8-(pyridin-2-yloxymethyl)isoquinolin-3-yl]urea
CID 67447739
1-ethyl-3-[8-(1H-imidazol-2-ylmethyl)isoquinolin-3-yl]urea
CID 67450978
2-[3-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]phenyl]acetic acid
CID 67448484
pyridin-3-ylmethyl N-butylcarbamate
CID 14002804
3-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]amino]benzamide
CID 67450696
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-[6-[(3-methoxyphenyl)methylamino]-8-methylisoquinolin-3-yl]urea
CID 67448151

Frequently Asked Questions

What is the IUPAC name of pyridin-3-ylmethyl N-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]methyl]carbamate?
The IUPAC name of pyridin-3-ylmethyl N-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]methyl]carbamate (CID 66576184) is pyridin-3-ylmethyl N-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]methyl]carbamate.
What is the SMILES notation for pyridin-3-ylmethyl N-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]methyl]carbamate?
The canonical SMILES for pyridin-3-ylmethyl N-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]methyl]carbamate is CCNC(=O)Nc1cc2cccc(CNC(=O)OCc3cccnc3)c2cn1.
What is the InChIKey of pyridin-3-ylmethyl N-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]methyl]carbamate?
The InChIKey is VUBWPQRMKRTDTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3/c1-2-22-19(26)25-18-9-15-6-3-7-16(17(15)12-23-18)11-24-20(27)28-13-14-5-4-8-21-10-14/h3-10,12H,2,11,13H2,1H3,(H,24,27)(H2,22,23,25,26).
What are the key properties of pyridin-3-ylmethyl N-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]methyl]carbamate?
pyridin-3-ylmethyl N-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]methyl]carbamate has a molecular weight of 379.42 g/mol, XLogP of 3.20, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-ylmethyl N-[[3-(ethylcarbamoylamino)isoquinolin-8-yl]methyl]carbamate is sourced from PubChem (CID 66576184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).