propan-2-yl N-[[3-(ethylcarbamoylamino)-5-pyridin-4-ylisoquinolin-8-yl]methyl]carbamate

C22H25N5O3 — CID 66576222

IUPACpropan-2-yl N-[[3-(ethylcarbamoylamino)-5-pyridin-4-ylisoquinolin-8-yl]methyl]carbamate
SMILESCCNC(=O)Nc1cc2c(-c3ccncc3)ccc(CNC(=O)OC(C)C)c2cn1
InChIInChI=1S/C22H25N5O3/c1-4-24-21(28)27-20-11-18-17(15-7-9-23-10-8-15)6-5-16(19(18)13-25-20)12-26-22(29)30-14(2)3/h5-11,13-14H,4,12H2,1-3H3,(H,26,29)(H2,24,25,27,28)
InChIKeyVAKGHLWZPGERFT-UHFFFAOYSA-N
MW407.47 g/mol
LogP4.07
Rot. Bonds6

About propan-2-yl N-[[3-(ethylcarbamoylamino)-5-pyridin-4-ylisoquinolin-8-yl]methyl]carbamate

propan-2-yl N-[[3-(ethylcarbamoylamino)-5-pyridin-4-ylisoquinolin-8-yl]methyl]carbamate (PubChem CID 66576222) has the molecular formula C22H25N5O3 and a molecular weight of 407.47 g/mol. Its IUPAC name is propan-2-yl N-[[3-(ethylcarbamoylamino)-5-pyridin-4-ylisoquinolin-8-yl]methyl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[[3-(ethylcarbamoylamino)-5-pyridin-4-ylisoquinolin-8-yl]methyl]carbamate
PubChem CID66576222
Molecular FormulaC22H25N5O3
Molecular Weight407.47 g/mol
Exact Mass407.20
IUPAC Namepropan-2-yl N-[[3-(ethylcarbamoylamino)-5-pyridin-4-ylisoquinolin-8-yl]methyl]carbamate
SMILESCCNC(=O)Nc1cc2c(-c3ccncc3)ccc(CNC(=O)OC(C)C)c2cn1
InChIInChI=1S/C22H25N5O3/c1-4-24-21(28)27-20-11-18-17(15-7-9-23-10-8-15)6-5-16(19(18)13-25-20)12-26-22(29)30-14(2)3/h5-11,13-14H,4,12H2,1-3H3,(H,26,29)(H2,24,25,27,28)
InChIKeyVAKGHLWZPGERFT-UHFFFAOYSA-N
XLogP4.07
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[[3-(ethylcarbamoylamino)-5-pyridin-4-ylisoquinolin-8-yl]methyl]carbamate?
The IUPAC name of propan-2-yl N-[[3-(ethylcarbamoylamino)-5-pyridin-4-ylisoquinolin-8-yl]methyl]carbamate (CID 66576222) is propan-2-yl N-[[3-(ethylcarbamoylamino)-5-pyridin-4-ylisoquinolin-8-yl]methyl]carbamate.
What is the SMILES notation for propan-2-yl N-[[3-(ethylcarbamoylamino)-5-pyridin-4-ylisoquinolin-8-yl]methyl]carbamate?
The canonical SMILES for propan-2-yl N-[[3-(ethylcarbamoylamino)-5-pyridin-4-ylisoquinolin-8-yl]methyl]carbamate is CCNC(=O)Nc1cc2c(-c3ccncc3)ccc(CNC(=O)OC(C)C)c2cn1.
What is the InChIKey of propan-2-yl N-[[3-(ethylcarbamoylamino)-5-pyridin-4-ylisoquinolin-8-yl]methyl]carbamate?
The InChIKey is VAKGHLWZPGERFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3/c1-4-24-21(28)27-20-11-18-17(15-7-9-23-10-8-15)6-5-16(19(18)13-25-20)12-26-22(29)30-14(2)3/h5-11,13-14H,4,12H2,1-3H3,(H,26,29)(H2,24,25,27,28).
What are the key properties of propan-2-yl N-[[3-(ethylcarbamoylamino)-5-pyridin-4-ylisoquinolin-8-yl]methyl]carbamate?
propan-2-yl N-[[3-(ethylcarbamoylamino)-5-pyridin-4-ylisoquinolin-8-yl]methyl]carbamate has a molecular weight of 407.47 g/mol, XLogP of 4.07, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[[3-(ethylcarbamoylamino)-5-pyridin-4-ylisoquinolin-8-yl]methyl]carbamate is sourced from PubChem (CID 66576222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).