[4-[1-[1-(2-aminoacetyl)piperidin-4-yl]-4-methylimidazo[1,5-a]pyrazin-4-ium-3-yl]-2-methoxyphenyl]carbamic acid

C22H27N6O4+ — CID 123564736

IUPAC[4-[1-[1-(2-aminoacetyl)piperidin-4-yl]-4-methylimidazo[1,5-a]pyrazin-4-ium-3-yl]-2-methoxyphenyl]carbamic acid
SMILESCOc1cc(C2=NC(C3CCN(C(=O)CN)CC3)=C3C=NC=C[N+]23C)ccc1NC(=O)O
InChIInChI=1S/C22H26N6O4/c1-28-10-7-24-13-17(28)20(14-5-8-27(9-6-14)19(29)12-23)26-21(28)15-3-4-16(25-22(30)31)18(11-15)32-2/h3-4,7,10-11,13-14H,5-6,8-9,12,23H2,1-2H3,(H-,24,25,26,30,31)/p+1
InChIKeyIEGZEYSSVILRFD-UHFFFAOYSA-O
MW439.50 g/mol
LogP1.96
Rot. Bonds5

About [4-[1-[1-(2-aminoacetyl)piperidin-4-yl]-4-methylimidazo[1,5-a]pyrazin-4-ium-3-yl]-2-methoxyphenyl]carbamic acid

[4-[1-[1-(2-aminoacetyl)piperidin-4-yl]-4-methylimidazo[1,5-a]pyrazin-4-ium-3-yl]-2-methoxyphenyl]carbamic acid (PubChem CID 123564736) has the molecular formula C22H27N6O4+ and a molecular weight of 439.50 g/mol. Its IUPAC name is [4-[1-[1-(2-aminoacetyl)piperidin-4-yl]-4-methylimidazo[1,5-a]pyrazin-4-ium-3-yl]-2-methoxyphenyl]carbamic acid.

Molecular Properties

Compound Name[4-[1-[1-(2-aminoacetyl)piperidin-4-yl]-4-methylimidazo[1,5-a]pyrazin-4-ium-3-yl]-2-methoxyphenyl]carbamic acid
PubChem CID123564736
Molecular FormulaC22H27N6O4+
Molecular Weight439.50 g/mol
Exact Mass439.21
IUPAC Name[4-[1-[1-(2-aminoacetyl)piperidin-4-yl]-4-methylimidazo[1,5-a]pyrazin-4-ium-3-yl]-2-methoxyphenyl]carbamic acid
SMILESCOc1cc(C2=NC(C3CCN(C(=O)CN)CC3)=C3C=NC=C[N+]23C)ccc1NC(=O)O
InChIInChI=1S/C22H26N6O4/c1-28-10-7-24-13-17(28)20(14-5-8-27(9-6-14)19(29)12-23)26-21(28)15-3-4-16(25-22(30)31)18(11-15)32-2/h3-4,7,10-11,13-14H,5-6,8-9,12,23H2,1-2H3,(H-,24,25,26,30,31)/p+1
InChIKeyIEGZEYSSVILRFD-UHFFFAOYSA-O
XLogP1.96
TPSA129.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.50
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

N-[2-methoxy-4-[4-methyl-1-(1-methylpiperidin-4-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]phenyl]-1-methylindole-2-carboxamide
CID 87372072
N-[2-methoxy-4-[4-methyl-1-(oxan-4-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]phenyl]-1-methylindole-2-carboxamide
CID 87370640
[(2S)-pentan-2-yl] N-[2-methoxy-4-[4-methyl-1-(4-morpholin-4-ylpiperidin-1-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]phenyl]carbamate
CID 87372559
4-[4-amino-1-[(3R)-1-propanoylpiperidin-3-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 90311621
4-methoxy-N-[2-methoxy-4-[4-methyl-1-(4-morpholin-4-ylpiperidin-1-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]phenyl]-1-methylindole-2-carboxamide
CID 87370812
2-[1-(2-aminoacetyl)piperidin-4-yl]-5-(3,4-dimethoxyphenyl)-4,4-dimethylpyrazol-3-one;hydrochloride
CID 66616525
carbamoyl 4-[4-amino-3-(2-anilinoquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclohexane-1-carboxylate
CID 91380446
1-[2-[1-(2-aminoacetyl)piperidin-4-yl]pyrazol-3-yl]-3-(2-methoxyphenyl)urea
CID 56742934
4-[4-amino-3-[3-[(2,6-difluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-1-yl]-N-methylcyclohexane-1-carboxamide
CID 87391245
(3R)-3-hydroxy-N-(2-methoxy-4-methylphenyl)pyrrolidine-1-carboxamide
CID 111431556
1-[4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one
CID 134478036
4-[4-amino-1-[1-(2-cyano-2-methylpropanoyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-pyridin-2-ylbenzamide
CID 89387449

Frequently Asked Questions

What is the IUPAC name of [4-[1-[1-(2-aminoacetyl)piperidin-4-yl]-4-methylimidazo[1,5-a]pyrazin-4-ium-3-yl]-2-methoxyphenyl]carbamic acid?
The IUPAC name of [4-[1-[1-(2-aminoacetyl)piperidin-4-yl]-4-methylimidazo[1,5-a]pyrazin-4-ium-3-yl]-2-methoxyphenyl]carbamic acid (CID 123564736) is [4-[1-[1-(2-aminoacetyl)piperidin-4-yl]-4-methylimidazo[1,5-a]pyrazin-4-ium-3-yl]-2-methoxyphenyl]carbamic acid.
What is the SMILES notation for [4-[1-[1-(2-aminoacetyl)piperidin-4-yl]-4-methylimidazo[1,5-a]pyrazin-4-ium-3-yl]-2-methoxyphenyl]carbamic acid?
The canonical SMILES for [4-[1-[1-(2-aminoacetyl)piperidin-4-yl]-4-methylimidazo[1,5-a]pyrazin-4-ium-3-yl]-2-methoxyphenyl]carbamic acid is COc1cc(C2=NC(C3CCN(C(=O)CN)CC3)=C3C=NC=C[N+]23C)ccc1NC(=O)O.
What is the InChIKey of [4-[1-[1-(2-aminoacetyl)piperidin-4-yl]-4-methylimidazo[1,5-a]pyrazin-4-ium-3-yl]-2-methoxyphenyl]carbamic acid?
The InChIKey is IEGZEYSSVILRFD-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H26N6O4/c1-28-10-7-24-13-17(28)20(14-5-8-27(9-6-14)19(29)12-23)26-21(28)15-3-4-16(25-22(30)31)18(11-15)32-2/h3-4,7,10-11,13-14H,5-6,8-9,12,23H2,1-2H3,(H-,24,25,26,30,31)/p+1.
What are the key properties of [4-[1-[1-(2-aminoacetyl)piperidin-4-yl]-4-methylimidazo[1,5-a]pyrazin-4-ium-3-yl]-2-methoxyphenyl]carbamic acid?
[4-[1-[1-(2-aminoacetyl)piperidin-4-yl]-4-methylimidazo[1,5-a]pyrazin-4-ium-3-yl]-2-methoxyphenyl]carbamic acid has a molecular weight of 439.50 g/mol, XLogP of 1.96, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[1-(2-aminoacetyl)piperidin-4-yl]-4-methylimidazo[1,5-a]pyrazin-4-ium-3-yl]-2-methoxyphenyl]carbamic acid is sourced from PubChem (CID 123564736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).