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

C23H27N5O3 — CID 66576334

IUPACN-[[3-(ethylcarbamoylamino)-5-(2-methyl-4-pyridinyl)isoquinolin-8-yl]methyl]-3-methoxypropanamide
SMILESCCNC(=O)Nc1cc2c(-c3ccnc(C)c3)ccc(CNC(=O)CCOC)c2cn1
InChIInChI=1S/C23H27N5O3/c1-4-24-23(30)28-21-12-19-18(16-7-9-25-15(2)11-16)6-5-17(20(19)14-26-21)13-27-22(29)8-10-31-3/h5-7,9,11-12,14H,4,8,10,13H2,1-3H3,(H,27,29)(H2,24,26,28,30)
InChIKeyLSLCINNAJSZAFZ-UHFFFAOYSA-N
MW421.50 g/mol
LogP3.40
Rot. Bonds8

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

N-[[3-(ethylcarbamoylamino)-5-(2-methyl-4-pyridinyl)isoquinolin-8-yl]methyl]-3-methoxypropanamide (PubChem CID 66576334) has the molecular formula C23H27N5O3 and a molecular weight of 421.50 g/mol. Its IUPAC name is N-[[3-(ethylcarbamoylamino)-5-(2-methyl-4-pyridinyl)isoquinolin-8-yl]methyl]-3-methoxypropanamide.

Molecular Properties

Compound NameN-[[3-(ethylcarbamoylamino)-5-(2-methyl-4-pyridinyl)isoquinolin-8-yl]methyl]-3-methoxypropanamide
PubChem CID66576334
Molecular FormulaC23H27N5O3
Molecular Weight421.50 g/mol
Exact Mass421.21
IUPAC NameN-[[3-(ethylcarbamoylamino)-5-(2-methyl-4-pyridinyl)isoquinolin-8-yl]methyl]-3-methoxypropanamide
SMILESCCNC(=O)Nc1cc2c(-c3ccnc(C)c3)ccc(CNC(=O)CCOC)c2cn1
InChIInChI=1S/C23H27N5O3/c1-4-24-23(30)28-21-12-19-18(16-7-9-25-15(2)11-16)6-5-17(20(19)14-26-21)13-27-22(29)8-10-31-3/h5-7,9,11-12,14H,4,8,10,13H2,1-3H3,(H,27,29)(H2,24,26,28,30)
InChIKeyLSLCINNAJSZAFZ-UHFFFAOYSA-N
XLogP3.40
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(ethylcarbamoylamino)-5-(2-methyl-4-pyridinyl)isoquinolin-8-yl]methyl]-3-methoxypropanamide?
The IUPAC name of N-[[3-(ethylcarbamoylamino)-5-(2-methyl-4-pyridinyl)isoquinolin-8-yl]methyl]-3-methoxypropanamide (CID 66576334) is N-[[3-(ethylcarbamoylamino)-5-(2-methyl-4-pyridinyl)isoquinolin-8-yl]methyl]-3-methoxypropanamide.
What is the SMILES notation for N-[[3-(ethylcarbamoylamino)-5-(2-methyl-4-pyridinyl)isoquinolin-8-yl]methyl]-3-methoxypropanamide?
The canonical SMILES for N-[[3-(ethylcarbamoylamino)-5-(2-methyl-4-pyridinyl)isoquinolin-8-yl]methyl]-3-methoxypropanamide is CCNC(=O)Nc1cc2c(-c3ccnc(C)c3)ccc(CNC(=O)CCOC)c2cn1.
What is the InChIKey of N-[[3-(ethylcarbamoylamino)-5-(2-methyl-4-pyridinyl)isoquinolin-8-yl]methyl]-3-methoxypropanamide?
The InChIKey is LSLCINNAJSZAFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3/c1-4-24-23(30)28-21-12-19-18(16-7-9-25-15(2)11-16)6-5-17(20(19)14-26-21)13-27-22(29)8-10-31-3/h5-7,9,11-12,14H,4,8,10,13H2,1-3H3,(H,27,29)(H2,24,26,28,30).
What are the key properties of N-[[3-(ethylcarbamoylamino)-5-(2-methyl-4-pyridinyl)isoquinolin-8-yl]methyl]-3-methoxypropanamide?
N-[[3-(ethylcarbamoylamino)-5-(2-methyl-4-pyridinyl)isoquinolin-8-yl]methyl]-3-methoxypropanamide has a molecular weight of 421.50 g/mol, XLogP of 3.40, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(ethylcarbamoylamino)-5-(2-methyl-4-pyridinyl)isoquinolin-8-yl]methyl]-3-methoxypropanamide is sourced from PubChem (CID 66576334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).