benzyl 4-[[(1R,4R)-5-[1-methyl-3-(6-oxo-2-phenylmethoxy-1H-pyridin-3-yl)indazol-7-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]piperidine-1-carboxylate

C39H42N6O4 — CID 170432610

IUPACbenzyl 4-[[(1R,4R)-5-[1-methyl-3-(6-oxo-2-phenylmethoxy-1H-pyridin-3-yl)indazol-7-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]piperidine-1-carboxylate
SMILESCn1nc(-c2ccc(=O)[nH]c2OCc2ccccc2)c2cccc(N3C[C@H]4C[C@@H]3CN4CC3CCN(C(=O)OCc4ccccc4)CC3)c21
InChIInChI=1S/C39H42N6O4/c1-42-37-32(36(41-42)33-15-16-35(46)40-38(33)48-25-28-9-4-2-5-10-28)13-8-14-34(37)45-24-30-21-31(45)23-44(30)22-27-17-19-43(20-18-27)39(47)49-26-29-11-6-3-7-12-29/h2-16,27,30-31H,17-26H2,1H3,(H,40,46)/t30-,31-/m1/s1
InChIKeyFLCNQBAKHYJGQL-FIRIVFDPSA-N
MW658.80 g/mol
LogP5.82
Rot. Bonds9

About benzyl 4-[[(1R,4R)-5-[1-methyl-3-(6-oxo-2-phenylmethoxy-1H-pyridin-3-yl)indazol-7-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]piperidine-1-carboxylate

benzyl 4-[[(1R,4R)-5-[1-methyl-3-(6-oxo-2-phenylmethoxy-1H-pyridin-3-yl)indazol-7-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]piperidine-1-carboxylate (PubChem CID 170432610) has the molecular formula C39H42N6O4 and a molecular weight of 658.80 g/mol. Its IUPAC name is benzyl 4-[[(1R,4R)-5-[1-methyl-3-(6-oxo-2-phenylmethoxy-1H-pyridin-3-yl)indazol-7-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[[(1R,4R)-5-[1-methyl-3-(6-oxo-2-phenylmethoxy-1H-pyridin-3-yl)indazol-7-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]piperidine-1-carboxylate
PubChem CID170432610
Molecular FormulaC39H42N6O4
Molecular Weight658.80 g/mol
Exact Mass658.33
IUPAC Namebenzyl 4-[[(1R,4R)-5-[1-methyl-3-(6-oxo-2-phenylmethoxy-1H-pyridin-3-yl)indazol-7-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]piperidine-1-carboxylate
SMILESCn1nc(-c2ccc(=O)[nH]c2OCc2ccccc2)c2cccc(N3C[C@H]4C[C@@H]3CN4CC3CCN(C(=O)OCc4ccccc4)CC3)c21
InChIInChI=1S/C39H42N6O4/c1-42-37-32(36(41-42)33-15-16-35(46)40-38(33)48-25-28-9-4-2-5-10-28)13-8-14-34(37)45-24-30-21-31(45)23-44(30)22-27-17-19-43(20-18-27)39(47)49-26-29-11-6-3-7-12-29/h2-16,27,30-31H,17-26H2,1H3,(H,40,46)/t30-,31-/m1/s1
InChIKeyFLCNQBAKHYJGQL-FIRIVFDPSA-N
XLogP5.82
TPSA95.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.80
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze benzyl 4-[[(1R,4R)-5-[1-methyl-3-(6-oxo-2-phenylmethoxy-1H-pyridin-3-yl)indazol-7-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

benzyl 4-[[(3S)-3-methyl-4-[1-methyl-3-(6-oxo-2-phenylmethoxy-1H-pyridin-3-yl)indazol-7-yl]piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 170616804
5-[1-methyl-7-(2-methylpiperazin-1-yl)indazol-3-yl]-6-phenylmethoxy-1H-pyridin-2-one
CID 170433279
butyl 3-fluoro-4-[[4-[1-methyl-3-(6-oxo-2-phenylmethoxy-1H-pyridin-3-yl)indazol-7-yl]piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 170434815
tert-butyl 3-fluoro-4-[4-[1-methyl-3-(6-oxo-2-phenylmethoxy-1H-pyridin-3-yl)indazol-7-yl]piperazine-1-carbonyl]piperidine-1-carboxylate
CID 170432612
4-[[(2S)-2-(hydroxymethyl)-4-[1-methyl-3-(6-oxo-2-phenylmethoxy-1H-pyridin-3-yl)indazol-6-yl]piperazin-1-yl]methyl]piperidine-1-carboxylic acid
CID 170432616
benzyl 4-[[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]pyrrolidin-3-yl]methyl]piperidine-1-carboxylate
CID 170629828
(1R,4R)-5-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
CID 174241310
benzyl 4-[(1S)-1-[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperidin-4-yl]-1-hydroxyethyl]piperidine-1-carboxylate
CID 170617044
tert-butyl (3R)-4-[[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperidin-4-yl]methyl]-3-(hydroxymethyl)piperazine-1-carboxylate
CID 170433010
(3S)-4-[[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperidin-4-yl]methyl]-3-(trifluoromethyl)piperazine-1-carboxylic acid
CID 170432446
tert-butyl (3R,4R)-3-fluoro-4-[[4-[1-methyl-3-(6-oxo-2-phenylmethoxy-1H-pyridin-3-yl)indazol-6-yl]piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 170616916
1-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]azetidine-3-carboxylic acid
CID 167720546

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[(1R,4R)-5-[1-methyl-3-(6-oxo-2-phenylmethoxy-1H-pyridin-3-yl)indazol-7-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[[(1R,4R)-5-[1-methyl-3-(6-oxo-2-phenylmethoxy-1H-pyridin-3-yl)indazol-7-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]piperidine-1-carboxylate (CID 170432610) is benzyl 4-[[(1R,4R)-5-[1-methyl-3-(6-oxo-2-phenylmethoxy-1H-pyridin-3-yl)indazol-7-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[[(1R,4R)-5-[1-methyl-3-(6-oxo-2-phenylmethoxy-1H-pyridin-3-yl)indazol-7-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[[(1R,4R)-5-[1-methyl-3-(6-oxo-2-phenylmethoxy-1H-pyridin-3-yl)indazol-7-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]piperidine-1-carboxylate is Cn1nc(-c2ccc(=O)[nH]c2OCc2ccccc2)c2cccc(N3C[C@H]4C[C@@H]3CN4CC3CCN(C(=O)OCc4ccccc4)CC3)c21.
What is the InChIKey of benzyl 4-[[(1R,4R)-5-[1-methyl-3-(6-oxo-2-phenylmethoxy-1H-pyridin-3-yl)indazol-7-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]piperidine-1-carboxylate?
The InChIKey is FLCNQBAKHYJGQL-FIRIVFDPSA-N. The full InChI is InChI=1S/C39H42N6O4/c1-42-37-32(36(41-42)33-15-16-35(46)40-38(33)48-25-28-9-4-2-5-10-28)13-8-14-34(37)45-24-30-21-31(45)23-44(30)22-27-17-19-43(20-18-27)39(47)49-26-29-11-6-3-7-12-29/h2-16,27,30-31H,17-26H2,1H3,(H,40,46)/t30-,31-/m1/s1.
What are the key properties of benzyl 4-[[(1R,4R)-5-[1-methyl-3-(6-oxo-2-phenylmethoxy-1H-pyridin-3-yl)indazol-7-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]piperidine-1-carboxylate?
benzyl 4-[[(1R,4R)-5-[1-methyl-3-(6-oxo-2-phenylmethoxy-1H-pyridin-3-yl)indazol-7-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]piperidine-1-carboxylate has a molecular weight of 658.80 g/mol, XLogP of 5.82, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[(1R,4R)-5-[1-methyl-3-(6-oxo-2-phenylmethoxy-1H-pyridin-3-yl)indazol-7-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 170432610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).