benzyl (2R)-2-(isocyanomethyl)-4-[7-[(4-methoxynaphthalen-1-yl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]imidazo[2,1-f][1,2,4]triazin-4-yl]piperazine-1-carboxylate

C37H40N8O4 — CID 169287806

IUPACbenzyl (2R)-2-(isocyanomethyl)-4-[7-[(4-methoxynaphthalen-1-yl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]imidazo[2,1-f][1,2,4]triazin-4-yl]piperazine-1-carboxylate
SMILES[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nn3c(Cc4ccc(OC)c5ccccc45)cnc23)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C37H40N8O4/c1-38-21-30-23-43(18-19-44(30)37(46)49-24-26-10-5-4-6-11-26)35-34-39-22-29(20-27-15-16-33(47-3)32-14-8-7-13-31(27)32)45(34)41-36(40-35)48-25-28-12-9-17-42(28)2/h4-8,10-11,13-16,22,28,30H,9,12,17-21,23-25H2,2-3H3/t28-,30-/m0/s1
InChIKeyJKJUBUDFNFBKJR-JDXGNMNLSA-N
MW660.78 g/mol
LogP5.10
Rot. Bonds10

About benzyl (2R)-2-(isocyanomethyl)-4-[7-[(4-methoxynaphthalen-1-yl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]imidazo[2,1-f][1,2,4]triazin-4-yl]piperazine-1-carboxylate

benzyl (2R)-2-(isocyanomethyl)-4-[7-[(4-methoxynaphthalen-1-yl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]imidazo[2,1-f][1,2,4]triazin-4-yl]piperazine-1-carboxylate (PubChem CID 169287806) has the molecular formula C37H40N8O4 and a molecular weight of 660.78 g/mol. Its IUPAC name is benzyl (2R)-2-(isocyanomethyl)-4-[7-[(4-methoxynaphthalen-1-yl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]imidazo[2,1-f][1,2,4]triazin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R)-2-(isocyanomethyl)-4-[7-[(4-methoxynaphthalen-1-yl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]imidazo[2,1-f][1,2,4]triazin-4-yl]piperazine-1-carboxylate
PubChem CID169287806
Molecular FormulaC37H40N8O4
Molecular Weight660.78 g/mol
Exact Mass660.32
IUPAC Namebenzyl (2R)-2-(isocyanomethyl)-4-[7-[(4-methoxynaphthalen-1-yl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]imidazo[2,1-f][1,2,4]triazin-4-yl]piperazine-1-carboxylate
SMILES[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nn3c(Cc4ccc(OC)c5ccccc45)cnc23)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C37H40N8O4/c1-38-21-30-23-43(18-19-44(30)37(46)49-24-26-10-5-4-6-11-26)35-34-39-22-29(20-27-15-16-33(47-3)32-14-8-7-13-31(27)32)45(34)41-36(40-35)48-25-28-12-9-17-42(28)2/h4-8,10-11,13-16,22,28,30H,9,12,17-21,23-25H2,2-3H3/t28-,30-/m0/s1
InChIKeyJKJUBUDFNFBKJR-JDXGNMNLSA-N
XLogP5.10
TPSA101.92 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.78
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze benzyl (2R)-2-(isocyanomethyl)-4-[7-[(4-methoxynaphthalen-1-yl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]imidazo[2,1-f][1,2,4]triazin-4-yl]piperazine-1-carboxylate 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

benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(naphthalen-1-ylmethyl)imidazo[2,1-f][1,2,4]triazin-4-yl]piperazine-1-carboxylate
CID 169287812
benzyl (2S)-2-(cyanomethyl)-4-[7-[(8-methylnaphthalen-1-yl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]imidazo[2,1-f][1,2,4]triazin-4-yl]piperazine-1-carboxylate
CID 163206548
benzyl (2R)-2-(isocyanomethyl)-4-[8-methoxy-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 155630178
tert-butyl 4-[3-(isocyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 166056854
benzyl (2R)-2-(isocyanomethyl)-4-[8-(2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazine-1-carboxylate
CID 158122537
benzyl (2R)-4-[8-(2-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate
CID 158302383
2-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-(naphthalen-1-ylmethyl)imidazo[2,1-f][1,2,4]triazin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 170168132
benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[8-(trifluoromethyl)naphthalen-1-yl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazine-1-carboxylate
CID 157371470
benzyl (2R)-4-[7-(7-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate
CID 140851523
benzyl (2R)-4-[2-[[(2R)-1-ethylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate
CID 140851605
benzyl (2R)-4-[7-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate
CID 140851545
5-amino-6-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidine-4-carboxylic acid
CID 167526282

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-(isocyanomethyl)-4-[7-[(4-methoxynaphthalen-1-yl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]imidazo[2,1-f][1,2,4]triazin-4-yl]piperazine-1-carboxylate?
The IUPAC name of benzyl (2R)-2-(isocyanomethyl)-4-[7-[(4-methoxynaphthalen-1-yl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]imidazo[2,1-f][1,2,4]triazin-4-yl]piperazine-1-carboxylate (CID 169287806) is benzyl (2R)-2-(isocyanomethyl)-4-[7-[(4-methoxynaphthalen-1-yl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]imidazo[2,1-f][1,2,4]triazin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl (2R)-2-(isocyanomethyl)-4-[7-[(4-methoxynaphthalen-1-yl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]imidazo[2,1-f][1,2,4]triazin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for benzyl (2R)-2-(isocyanomethyl)-4-[7-[(4-methoxynaphthalen-1-yl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]imidazo[2,1-f][1,2,4]triazin-4-yl]piperazine-1-carboxylate is [C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nn3c(Cc4ccc(OC)c5ccccc45)cnc23)CCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R)-2-(isocyanomethyl)-4-[7-[(4-methoxynaphthalen-1-yl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]imidazo[2,1-f][1,2,4]triazin-4-yl]piperazine-1-carboxylate?
The InChIKey is JKJUBUDFNFBKJR-JDXGNMNLSA-N. The full InChI is InChI=1S/C37H40N8O4/c1-38-21-30-23-43(18-19-44(30)37(46)49-24-26-10-5-4-6-11-26)35-34-39-22-29(20-27-15-16-33(47-3)32-14-8-7-13-31(27)32)45(34)41-36(40-35)48-25-28-12-9-17-42(28)2/h4-8,10-11,13-16,22,28,30H,9,12,17-21,23-25H2,2-3H3/t28-,30-/m0/s1.
What are the key properties of benzyl (2R)-2-(isocyanomethyl)-4-[7-[(4-methoxynaphthalen-1-yl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]imidazo[2,1-f][1,2,4]triazin-4-yl]piperazine-1-carboxylate?
benzyl (2R)-2-(isocyanomethyl)-4-[7-[(4-methoxynaphthalen-1-yl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]imidazo[2,1-f][1,2,4]triazin-4-yl]piperazine-1-carboxylate has a molecular weight of 660.78 g/mol, XLogP of 5.10, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-(isocyanomethyl)-4-[7-[(4-methoxynaphthalen-1-yl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]imidazo[2,1-f][1,2,4]triazin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 169287806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).