methyl 4-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylate

C38H40FN5O6 — CID 168817883

IUPACmethyl 4-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(c2nc(-c3ccc(CNC(=O)c4cc(F)ccc4OC)cc3)c3c(NCc4ccc(OC)cc4OC)nccn23)CC1
InChIInChI=1S/C38H40FN5O6/c1-47-29-15-13-27(32(20-29)49-3)22-41-35-34-33(43-36(44(34)18-17-40-35)25-9-11-26(12-10-25)38(46)50-4)24-7-5-23(6-8-24)21-42-37(45)30-19-28(39)14-16-31(30)48-2/h5-8,13-20,25-26H,9-12,21-22H2,1-4H3,(H,40,41)(H,42,45)
InChIKeyBUURKGFOKDKVNO-UHFFFAOYSA-N
MW681.77 g/mol
LogP6.55
Rot. Bonds12

About methyl 4-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylate

methyl 4-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylate (PubChem CID 168817883) has the molecular formula C38H40FN5O6 and a molecular weight of 681.77 g/mol. Its IUPAC name is methyl 4-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylate
PubChem CID168817883
Molecular FormulaC38H40FN5O6
Molecular Weight681.77 g/mol
Exact Mass681.30
IUPAC Namemethyl 4-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(c2nc(-c3ccc(CNC(=O)c4cc(F)ccc4OC)cc3)c3c(NCc4ccc(OC)cc4OC)nccn23)CC1
InChIInChI=1S/C38H40FN5O6/c1-47-29-15-13-27(32(20-29)49-3)22-41-35-34-33(43-36(44(34)18-17-40-35)25-9-11-26(12-10-25)38(46)50-4)24-7-5-23(6-8-24)21-42-37(45)30-19-28(39)14-16-31(30)48-2/h5-8,13-20,25-26H,9-12,21-22H2,1-4H3,(H,40,41)(H,42,45)
InChIKeyBUURKGFOKDKVNO-UHFFFAOYSA-N
XLogP6.55
TPSA125.31 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.77
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze methyl 4-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylate with MolForge

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Related Compounds

US10087188, Example 172
CID 121455794
Imidazo[1,2-c]pyrimidine-8-carboxamide, 10t
CID 25138168
Imidazo[1,2-c]pyrimidine-8-carboxamide, 11
CID 25138169
4-[8-amino-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 162653315
2-[2-[[5-(Cyclohexylmethyl)-4-(2,4-dimethoxyphenyl)pyrimidin-2-yl]carbamoyl]indol-1-yl]acetic acid
CID 24990933
N-[3-(1H-imidazo[4,5-b]pyridin-2-yl)phenyl]-2,4-dimethoxybenzamide
CID 44591559
US9718828, Example, 477
CID 71235493
US10087188, Example 108
CID 121455546
US10087188, Example 66
CID 121455590
US10087188, Example 122
CID 121455732
US10087188, Example 149
CID 121455803
US10087188, Example 131
CID 121455883

Frequently Asked Questions

What is the IUPAC name of methyl 4-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylate (CID 168817883) is methyl 4-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylate is COC(=O)C1CCC(c2nc(-c3ccc(CNC(=O)c4cc(F)ccc4OC)cc3)c3c(NCc4ccc(OC)cc4OC)nccn23)CC1.
What is the InChIKey of methyl 4-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylate?
The InChIKey is BUURKGFOKDKVNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40FN5O6/c1-47-29-15-13-27(32(20-29)49-3)22-41-35-34-33(43-36(44(34)18-17-40-35)25-9-11-26(12-10-25)38(46)50-4)24-7-5-23(6-8-24)21-42-37(45)30-19-28(39)14-16-31(30)48-2/h5-8,13-20,25-26H,9-12,21-22H2,1-4H3,(H,40,41)(H,42,45).
What are the key properties of methyl 4-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylate?
methyl 4-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylate has a molecular weight of 681.77 g/mol, XLogP of 6.55, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 168817883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).