(2S)-2-amino-N-[7-ethoxy-4-[(3,4,5-trimethoxyphenyl)methyl]isoquinolin-8-yl]-3-hydroxypropanamide

C24H29N3O6 — CID 54760906

IUPAC(2S)-2-amino-N-[7-ethoxy-4-[(3,4,5-trimethoxyphenyl)methyl]isoquinolin-8-yl]-3-hydroxypropanamide
SMILESCCOc1ccc2c(Cc3cc(OC)c(OC)c(OC)c3)cncc2c1NC(=O)[C@@H](N)CO
InChIInChI=1S/C24H29N3O6/c1-5-33-19-7-6-16-15(8-14-9-20(30-2)23(32-4)21(10-14)31-3)11-26-12-17(16)22(19)27-24(29)18(25)13-28/h6-7,9-12,18,28H,5,8,13,25H2,1-4H3,(H,27,29)/t18-/m0/s1
InChIKeyQNQRCQXSUVBBKZ-SFHVURJKSA-N
MW455.51 g/mol
LogP2.51
Rot. Bonds10

About (2S)-2-amino-N-[7-ethoxy-4-[(3,4,5-trimethoxyphenyl)methyl]isoquinolin-8-yl]-3-hydroxypropanamide

(2S)-2-amino-N-[7-ethoxy-4-[(3,4,5-trimethoxyphenyl)methyl]isoquinolin-8-yl]-3-hydroxypropanamide (PubChem CID 54760906) has the molecular formula C24H29N3O6 and a molecular weight of 455.51 g/mol. Its IUPAC name is (2S)-2-amino-N-[7-ethoxy-4-[(3,4,5-trimethoxyphenyl)methyl]isoquinolin-8-yl]-3-hydroxypropanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[7-ethoxy-4-[(3,4,5-trimethoxyphenyl)methyl]isoquinolin-8-yl]-3-hydroxypropanamide
PubChem CID54760906
Molecular FormulaC24H29N3O6
Molecular Weight455.51 g/mol
Exact Mass455.21
IUPAC Name(2S)-2-amino-N-[7-ethoxy-4-[(3,4,5-trimethoxyphenyl)methyl]isoquinolin-8-yl]-3-hydroxypropanamide
SMILESCCOc1ccc2c(Cc3cc(OC)c(OC)c(OC)c3)cncc2c1NC(=O)[C@@H](N)CO
InChIInChI=1S/C24H29N3O6/c1-5-33-19-7-6-16-15(8-14-9-20(30-2)23(32-4)21(10-14)31-3)11-26-12-17(16)22(19)27-24(29)18(25)13-28/h6-7,9-12,18,28H,5,8,13,25H2,1-4H3,(H,27,29)/t18-/m0/s1
InChIKeyQNQRCQXSUVBBKZ-SFHVURJKSA-N
XLogP2.51
TPSA125.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2S)-2-amino-N-[7-ethoxy-4-[(3,4,5-trimethoxyphenyl)methyl]isoquinolin-8-yl]-3-hydroxypropanamide with MolForge

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Related Compounds

tert-butyl N-[[7-ethoxy-4-[(3,4,5-trimethoxyphenyl)methyl]isoquinolin-8-yl]sulfamoyl]carbamate
CID 86685185
4-[[3,4-dimethoxy-5-(2-methylpropoxy)phenyl]methyl]-7-ethoxyisoquinolin-8-ol
CID 135993788
4-[(3-amino-4-ethoxy-5-methoxyphenyl)methyl]-7-ethoxyisoquinolin-8-ol;methane
CID 161062966
4-[[3,4-dimethoxy-5-(2,2,2-trifluoroethoxy)phenyl]methyl]-7-ethoxyisoquinolin-8-ol;dihydrochloride
CID 135993789
4-[(3,5-dimethoxy-4-propoxyphenyl)methyl]-7-ethoxyisoquinoline-8-thiol
CID 137161499
4-[(4-anilino-3,5-dimethoxyphenyl)methyl]-7-ethoxyisoquinolin-8-ol
CID 135993739
7-ethoxy-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methyl]isoquinolin-8-ol
CID 135993701
O-[4-[(3,5-dimethoxy-4-propoxyphenyl)methyl]-7-ethoxyisoquinolin-8-yl] N,N-dimethylcarbamothioate;hydrochloride
CID 54761266
4-[(2-chloro-3,4,5-trimethoxyphenyl)methyl]-7-ethoxyisoquinolin-8-ol;hydrochloride
CID 135993811
(2S)-2-amino-3-hydroxy-N-[6-methoxy-2-(1-methylpyrazol-4-yl)-3-(3,4,5-trimethoxybenzoyl)-1-benzofuran-7-yl]propanamide;hydrochloride
CID 57462252
2-amino-N-[5-[2-cyano-2-(3,4,5-trimethoxyphenyl)ethenyl]-2-methoxyphenyl]-3-hydroxypropanamide
CID 69348706
(2S)-2-amino-3-hydroxy-N-[2-methoxy-5-(3,4,5-trimethoxyphenyl)-7,8-dihydronaphthalen-1-yl]propanamide;hydrochloride
CID 127025904

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[7-ethoxy-4-[(3,4,5-trimethoxyphenyl)methyl]isoquinolin-8-yl]-3-hydroxypropanamide?
The IUPAC name of (2S)-2-amino-N-[7-ethoxy-4-[(3,4,5-trimethoxyphenyl)methyl]isoquinolin-8-yl]-3-hydroxypropanamide (CID 54760906) is (2S)-2-amino-N-[7-ethoxy-4-[(3,4,5-trimethoxyphenyl)methyl]isoquinolin-8-yl]-3-hydroxypropanamide.
What is the SMILES notation for (2S)-2-amino-N-[7-ethoxy-4-[(3,4,5-trimethoxyphenyl)methyl]isoquinolin-8-yl]-3-hydroxypropanamide?
The canonical SMILES for (2S)-2-amino-N-[7-ethoxy-4-[(3,4,5-trimethoxyphenyl)methyl]isoquinolin-8-yl]-3-hydroxypropanamide is CCOc1ccc2c(Cc3cc(OC)c(OC)c(OC)c3)cncc2c1NC(=O)[C@@H](N)CO.
What is the InChIKey of (2S)-2-amino-N-[7-ethoxy-4-[(3,4,5-trimethoxyphenyl)methyl]isoquinolin-8-yl]-3-hydroxypropanamide?
The InChIKey is QNQRCQXSUVBBKZ-SFHVURJKSA-N. The full InChI is InChI=1S/C24H29N3O6/c1-5-33-19-7-6-16-15(8-14-9-20(30-2)23(32-4)21(10-14)31-3)11-26-12-17(16)22(19)27-24(29)18(25)13-28/h6-7,9-12,18,28H,5,8,13,25H2,1-4H3,(H,27,29)/t18-/m0/s1.
What are the key properties of (2S)-2-amino-N-[7-ethoxy-4-[(3,4,5-trimethoxyphenyl)methyl]isoquinolin-8-yl]-3-hydroxypropanamide?
(2S)-2-amino-N-[7-ethoxy-4-[(3,4,5-trimethoxyphenyl)methyl]isoquinolin-8-yl]-3-hydroxypropanamide has a molecular weight of 455.51 g/mol, XLogP of 2.51, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[7-ethoxy-4-[(3,4,5-trimethoxyphenyl)methyl]isoquinolin-8-yl]-3-hydroxypropanamide is sourced from PubChem (CID 54760906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).