benzyl (3R)-3-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]-5-(methoxymethyl)imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate

C30H34BrN5O5 — CID 71235541

IUPACbenzyl (3R)-3-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]-5-(methoxymethyl)imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate
SMILESCOCc1cnc(NCc2ccc(OC)cc2OC)c2c(Br)nc([C@@H]3CCCN(C(=O)OCc4ccccc4)C3)n12
InChIInChI=1S/C30H34BrN5O5/c1-38-19-23-16-33-28(32-15-21-11-12-24(39-2)14-25(21)40-3)26-27(31)34-29(36(23)26)22-10-7-13-35(17-22)30(37)41-18-20-8-5-4-6-9-20/h4-6,8-9,11-12,14,16,22H,7,10,13,15,17-19H2,1-3H3,(H,32,33)/t22-/m1/s1
InChIKeyIXSUCKSPPMSRHW-JOCHJYFZSA-N
MW624.54 g/mol
LogP5.78
Rot. Bonds10

About benzyl (3R)-3-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]-5-(methoxymethyl)imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate

benzyl (3R)-3-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]-5-(methoxymethyl)imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate (PubChem CID 71235541) has the molecular formula C30H34BrN5O5 and a molecular weight of 624.54 g/mol. Its IUPAC name is benzyl (3R)-3-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]-5-(methoxymethyl)imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3R)-3-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]-5-(methoxymethyl)imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate
PubChem CID71235541
Molecular FormulaC30H34BrN5O5
Molecular Weight624.54 g/mol
Exact Mass623.17
IUPAC Namebenzyl (3R)-3-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]-5-(methoxymethyl)imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate
SMILESCOCc1cnc(NCc2ccc(OC)cc2OC)c2c(Br)nc([C@@H]3CCCN(C(=O)OCc4ccccc4)C3)n12
InChIInChI=1S/C30H34BrN5O5/c1-38-19-23-16-33-28(32-15-21-11-12-24(39-2)14-25(21)40-3)26-27(31)34-29(36(23)26)22-10-7-13-35(17-22)30(37)41-18-20-8-5-4-6-9-20/h4-6,8-9,11-12,14,16,22H,7,10,13,15,17-19H2,1-3H3,(H,32,33)/t22-/m1/s1
InChIKeyIXSUCKSPPMSRHW-JOCHJYFZSA-N
XLogP5.78
TPSA99.45 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.54
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

4-[8-[(2,4-dimethoxyphenyl)methylamino]-3-[(3R)-1-phenylmethoxycarbonylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]benzoic acid
CID 90311635
benzyl (2S,5R)-5-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-2-(trifluoromethyl)piperidine-1-carboxylate
CID 90312111
benzyl (2R,5R)-5-[1-bromo-8-[(2-methoxy-4-methylphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-2-(methoxymethyl)piperidine-1-carboxylate
CID 90323761
benzyl 3-(4-methoxyphenyl)azepane-1-carboxylate
CID 121147148
cis-methyl (1R,3S)-3-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylate
CID 121454947
benzyl 4-[2-[(2,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-4-phenylpiperidine-1-carboxylate
CID 23600745
benzyl (2S,5R)-5-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-2-[(E)-3-methoxy-3-oxoprop-1-enyl]-5-methylpiperidine-1-carboxylate
CID 121455015
tert-butyl 2-[1-bromo-5-chloro-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-5-(hydroxymethyl)morpholine-4-carboxylate
CID 121456237
ethyl 2-(4-methoxyanilino)-4-(1-phenylmethoxycarbonylpiperidin-3-yl)-1,3-thiazole-5-carboxylate
CID 58496110
tert-butyl 5-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]-2-[[(1-methoxy-2-methyl-1-oxopropan-2-yl)amino]methyl]piperidine-1-carboxylate
CID 121456275
N-(1-benzylpiperidin-3-yl)-2-(2,4-dimethoxyphenyl)acetamide
CID 55644626
benzyl 3-(methylamino)piperidine-1-carboxylate
CID 45072221

Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-3-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]-5-(methoxymethyl)imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate?
The IUPAC name of benzyl (3R)-3-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]-5-(methoxymethyl)imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate (CID 71235541) is benzyl (3R)-3-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]-5-(methoxymethyl)imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl (3R)-3-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]-5-(methoxymethyl)imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate?
The canonical SMILES for benzyl (3R)-3-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]-5-(methoxymethyl)imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate is COCc1cnc(NCc2ccc(OC)cc2OC)c2c(Br)nc([C@@H]3CCCN(C(=O)OCc4ccccc4)C3)n12.
What is the InChIKey of benzyl (3R)-3-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]-5-(methoxymethyl)imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate?
The InChIKey is IXSUCKSPPMSRHW-JOCHJYFZSA-N. The full InChI is InChI=1S/C30H34BrN5O5/c1-38-19-23-16-33-28(32-15-21-11-12-24(39-2)14-25(21)40-3)26-27(31)34-29(36(23)26)22-10-7-13-35(17-22)30(37)41-18-20-8-5-4-6-9-20/h4-6,8-9,11-12,14,16,22H,7,10,13,15,17-19H2,1-3H3,(H,32,33)/t22-/m1/s1.
What are the key properties of benzyl (3R)-3-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]-5-(methoxymethyl)imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate?
benzyl (3R)-3-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]-5-(methoxymethyl)imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate has a molecular weight of 624.54 g/mol, XLogP of 5.78, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R)-3-[1-bromo-8-[(2,4-dimethoxyphenyl)methylamino]-5-(methoxymethyl)imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 71235541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).