3-cyclohexyl-1-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-8-amine;2-(dimethylamino)ethyl-methylcarbamic acid

C31H40N6O3 — CID 67417945

IUPAC3-cyclohexyl-1-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-8-amine;2-(dimethylamino)ethyl-methylcarbamic acid
SMILESCN(C)CCN(C)C(=O)O.Nc1nccn2c(C3CCCCC3)nc(-c3cccc(OCc4ccccc4)c3)c12
InChIInChI=1S/C25H26N4O.C6H14N2O2/c26-24-23-22(28-25(29(23)15-14-27-24)19-10-5-2-6-11-19)20-12-7-13-21(16-20)30-17-18-8-3-1-4-9-18;1-7(2)4-5-8(3)6(9)10/h1,3-4,7-9,12-16,19H,2,5-6,10-11,17H2,(H2,26,27);4-5H2,1-3H3,(H,9,10)
InChIKeyMGXWKUQBPVXTBW-UHFFFAOYSA-N
MW544.70 g/mol
LogP5.76
Rot. Bonds8

About 3-cyclohexyl-1-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-8-amine;2-(dimethylamino)ethyl-methylcarbamic acid

3-cyclohexyl-1-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-8-amine;2-(dimethylamino)ethyl-methylcarbamic acid (PubChem CID 67417945) has the molecular formula C31H40N6O3 and a molecular weight of 544.70 g/mol. Its IUPAC name is 3-cyclohexyl-1-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-8-amine;2-(dimethylamino)ethyl-methylcarbamic acid.

Molecular Properties

Compound Name3-cyclohexyl-1-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-8-amine;2-(dimethylamino)ethyl-methylcarbamic acid
PubChem CID67417945
Molecular FormulaC31H40N6O3
Molecular Weight544.70 g/mol
Exact Mass544.32
IUPAC Name3-cyclohexyl-1-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-8-amine;2-(dimethylamino)ethyl-methylcarbamic acid
SMILESCN(C)CCN(C)C(=O)O.Nc1nccn2c(C3CCCCC3)nc(-c3cccc(OCc4ccccc4)c3)c12
InChIInChI=1S/C25H26N4O.C6H14N2O2/c26-24-23-22(28-25(29(23)15-14-27-24)19-10-5-2-6-11-19)20-12-7-13-21(16-20)30-17-18-8-3-1-4-9-18;1-7(2)4-5-8(3)6(9)10/h1,3-4,7-9,12-16,19H,2,5-6,10-11,17H2,(H2,26,27);4-5H2,1-3H3,(H,9,10)
InChIKeyMGXWKUQBPVXTBW-UHFFFAOYSA-N
XLogP5.76
TPSA109.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.70
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[8-amino-1-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-N-[3-(dimethylamino)propyl]cyclohexane-1-carboxamide
CID 67417649
3-[[3-(8-amino-3-cyclobutylimidazo[1,5-a]pyrazin-1-yl)phenoxy]methyl]benzoic acid
CID 11418548
N-[[4-[8-amino-1-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl]acetamide
CID 11213548
3-cyclobutyl-1-[3-[(3-methylphenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-8-amine
CID 174621229
4-[8-amino-1-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-N-(2-hydroxypropyl)cyclohexane-1-carboxamide
CID 67415833
1-[3-[(3-bromophenyl)methoxy]phenyl]-3-cyclobutylimidazo[1,5-a]pyrazin-8-amine
CID 59852808
trans-(1R,2R)-2-[8-amino-1-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]cyclobutane-1-carboxamide
CID 142682586
3-cyclobutyl-1-[3-[(2-phenylphenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-8-amine
CID 67416927
3-cyclobutyl-1-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]imidazo[1,5-a]pyrazin-8-amine
CID 67416841
2-[[4-[8-amino-1-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl]isoindole-1,3-dione
CID 11376357
3-cyclobutyl-N,N-diethyl-1-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-8-amine
CID 67417761
3-[3-(2,5-dihydropyrrol-1-ylmethyl)cyclobutyl]-1-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-8-amine
CID 67417957

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-8-amine;2-(dimethylamino)ethyl-methylcarbamic acid?
The IUPAC name of 3-cyclohexyl-1-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-8-amine;2-(dimethylamino)ethyl-methylcarbamic acid (CID 67417945) is 3-cyclohexyl-1-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-8-amine;2-(dimethylamino)ethyl-methylcarbamic acid.
What is the SMILES notation for 3-cyclohexyl-1-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-8-amine;2-(dimethylamino)ethyl-methylcarbamic acid?
The canonical SMILES for 3-cyclohexyl-1-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-8-amine;2-(dimethylamino)ethyl-methylcarbamic acid is CN(C)CCN(C)C(=O)O.Nc1nccn2c(C3CCCCC3)nc(-c3cccc(OCc4ccccc4)c3)c12.
What is the InChIKey of 3-cyclohexyl-1-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-8-amine;2-(dimethylamino)ethyl-methylcarbamic acid?
The InChIKey is MGXWKUQBPVXTBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O.C6H14N2O2/c26-24-23-22(28-25(29(23)15-14-27-24)19-10-5-2-6-11-19)20-12-7-13-21(16-20)30-17-18-8-3-1-4-9-18;1-7(2)4-5-8(3)6(9)10/h1,3-4,7-9,12-16,19H,2,5-6,10-11,17H2,(H2,26,27);4-5H2,1-3H3,(H,9,10).
What are the key properties of 3-cyclohexyl-1-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-8-amine;2-(dimethylamino)ethyl-methylcarbamic acid?
3-cyclohexyl-1-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-8-amine;2-(dimethylamino)ethyl-methylcarbamic acid has a molecular weight of 544.70 g/mol, XLogP of 5.76, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-8-amine;2-(dimethylamino)ethyl-methylcarbamic acid is sourced from PubChem (CID 67417945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).