3-[[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamoyloxymethyl]morpholine-4-carboxylic acid

C29H30N8O5 — CID 22379837

IUPAC3-[[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamoyloxymethyl]morpholine-4-carboxylic acid
SMILESCCc1c(NC(=O)OCC2COCCN2C(=O)O)cn2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c12
InChIInChI=1S/C29H30N8O5/c1-2-23-24(34-28(38)42-17-22-16-41-11-10-35(22)29(39)40)15-37-26(23)27(30-18-32-37)33-21-8-9-25-20(12-21)13-31-36(25)14-19-6-4-3-5-7-19/h3-9,12-13,15,18,22H,2,10-11,14,16-17H2,1H3,(H,34,38)(H,39,40)(H,30,32,33)
InChIKeyHAVDAOCPNRYVHU-UHFFFAOYSA-N
MW570.61 g/mol
LogP4.36
Rot. Bonds8

About 3-[[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamoyloxymethyl]morpholine-4-carboxylic acid

3-[[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamoyloxymethyl]morpholine-4-carboxylic acid (PubChem CID 22379837) has the molecular formula C29H30N8O5 and a molecular weight of 570.61 g/mol. Its IUPAC name is 3-[[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamoyloxymethyl]morpholine-4-carboxylic acid.

Molecular Properties

Compound Name3-[[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamoyloxymethyl]morpholine-4-carboxylic acid
PubChem CID22379837
Molecular FormulaC29H30N8O5
Molecular Weight570.61 g/mol
Exact Mass570.23
IUPAC Name3-[[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamoyloxymethyl]morpholine-4-carboxylic acid
SMILESCCc1c(NC(=O)OCC2COCCN2C(=O)O)cn2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c12
InChIInChI=1S/C29H30N8O5/c1-2-23-24(34-28(38)42-17-22-16-41-11-10-35(22)29(39)40)15-37-26(23)27(30-18-32-37)33-21-8-9-25-20(12-21)13-31-36(25)14-19-6-4-3-5-7-19/h3-9,12-13,15,18,22H,2,10-11,14,16-17H2,1H3,(H,34,38)(H,39,40)(H,30,32,33)
InChIKeyHAVDAOCPNRYVHU-UHFFFAOYSA-N
XLogP4.36
TPSA148.14 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.61
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 3-[[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamoyloxymethyl]morpholine-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3S)-pyrrolidin-3-yl]methyl N-[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate
CID 10052053
(1-methylpiperidin-4-yl) N-[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate
CID 67137717
(1-acetylpiperidin-4-yl) N-[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate
CID 67136475
2-[2-(dimethylamino)ethoxy]ethyl N-[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate
CID 67137598
[1-(2-hydroxyacetyl)piperidin-4-yl] N-[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate
CID 67138192
[1-(2-methoxyethyl)azetidin-3-yl] N-[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate
CID 67137607
morpholin-3-ylmethyl N-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate;hydrochloride
CID 56603696
tert-butyl 2-[[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamoyloxy]-7-oxa-4-azaspiro[2.5]octane-4-carboxylate
CID 143065805
[(2S)-2-aminopropyl] N-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate
CID 11755233
[(2S,4S)-2-(hydroxymethyl)piperidin-4-yl] N-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate
CID 10437387
[(3S)-morpholin-3-yl]methyl N-[4-[(1-benzylindazol-5-yl)amino]-5-ethyl-7aH-pyrrolo[2,3-d]pyrimidin-6-yl]carbamate
CID 45483696
ethyl 4-[(1-benzylindazol-4-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
CID 57090642

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamoyloxymethyl]morpholine-4-carboxylic acid?
The IUPAC name of 3-[[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamoyloxymethyl]morpholine-4-carboxylic acid (CID 22379837) is 3-[[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamoyloxymethyl]morpholine-4-carboxylic acid.
What is the SMILES notation for 3-[[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamoyloxymethyl]morpholine-4-carboxylic acid?
The canonical SMILES for 3-[[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamoyloxymethyl]morpholine-4-carboxylic acid is CCc1c(NC(=O)OCC2COCCN2C(=O)O)cn2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c12.
What is the InChIKey of 3-[[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamoyloxymethyl]morpholine-4-carboxylic acid?
The InChIKey is HAVDAOCPNRYVHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N8O5/c1-2-23-24(34-28(38)42-17-22-16-41-11-10-35(22)29(39)40)15-37-26(23)27(30-18-32-37)33-21-8-9-25-20(12-21)13-31-36(25)14-19-6-4-3-5-7-19/h3-9,12-13,15,18,22H,2,10-11,14,16-17H2,1H3,(H,34,38)(H,39,40)(H,30,32,33).
What are the key properties of 3-[[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamoyloxymethyl]morpholine-4-carboxylic acid?
3-[[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamoyloxymethyl]morpholine-4-carboxylic acid has a molecular weight of 570.61 g/mol, XLogP of 4.36, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamoyloxymethyl]morpholine-4-carboxylic acid is sourced from PubChem (CID 22379837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).