N-[2-methoxy-4-[4-methyl-1-(oxan-4-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]phenyl]-1-methylindole-2-carboxamide

C29H30N5O3+ — CID 87370640

IUPACN-[2-methoxy-4-[4-methyl-1-(oxan-4-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]phenyl]-1-methylindole-2-carboxamide
SMILESCOc1cc(C2=NC(C3CCOCC3)=C3C=NC=C[N+]23C)ccc1NC(=O)c1cc2ccccc2n1C
InChIInChI=1S/C29H29N5O3/c1-33-23-7-5-4-6-20(23)16-24(33)29(35)31-22-9-8-21(17-26(22)36-3)28-32-27(19-10-14-37-15-11-19)25-18-30-12-13-34(25,28)2/h4-9,12-13,16-19H,10-11,14-15H2,1-3H3/p+1
InChIKeyPYBOZIWEXWYEAT-UHFFFAOYSA-O
MW496.59 g/mol
LogP4.84
Rot. Bonds5

About N-[2-methoxy-4-[4-methyl-1-(oxan-4-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]phenyl]-1-methylindole-2-carboxamide

N-[2-methoxy-4-[4-methyl-1-(oxan-4-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]phenyl]-1-methylindole-2-carboxamide (PubChem CID 87370640) has the molecular formula C29H30N5O3+ and a molecular weight of 496.59 g/mol. Its IUPAC name is N-[2-methoxy-4-[4-methyl-1-(oxan-4-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]phenyl]-1-methylindole-2-carboxamide.

Molecular Properties

Compound NameN-[2-methoxy-4-[4-methyl-1-(oxan-4-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]phenyl]-1-methylindole-2-carboxamide
PubChem CID87370640
Molecular FormulaC29H30N5O3+
Molecular Weight496.59 g/mol
Exact Mass496.23
IUPAC NameN-[2-methoxy-4-[4-methyl-1-(oxan-4-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]phenyl]-1-methylindole-2-carboxamide
SMILESCOc1cc(C2=NC(C3CCOCC3)=C3C=NC=C[N+]23C)ccc1NC(=O)c1cc2ccccc2n1C
InChIInChI=1S/C29H29N5O3/c1-33-23-7-5-4-6-20(23)16-24(33)29(35)31-22-9-8-21(17-26(22)36-3)28-32-27(19-10-14-37-15-11-19)25-18-30-12-13-34(25,28)2/h4-9,12-13,16-19H,10-11,14-15H2,1-3H3/p+1
InChIKeyPYBOZIWEXWYEAT-UHFFFAOYSA-O
XLogP4.84
TPSA77.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.59
LogP ≤ 54.84
H-Bond Donors ≤ 51
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
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
N-[4-[1-(4-acetylpiperazin-1-yl)-4-methylimidazo[1,5-a]pyrazin-4-ium-3-yl]-2-methoxyphenyl]-4-methoxy-1-methylindole-2-carboxamide
CID 87370915
[4-[1-[1-(2-aminoacetyl)piperidin-4-yl]-4-methylimidazo[1,5-a]pyrazin-4-ium-3-yl]-2-methoxyphenyl]carbamic acid
CID 123564736
[(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
N-[4-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
CID 22347232
N-[4-[4-amino-7-[5-(hydroxymethyl)furan-2-yl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
CID 18451278
N-[4-[3-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]-8-methylimidazo[1,5-a]pyrazin-1-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
CID 53345843
N-[4-[4-amino-7-[4-(hydroxymethyl)phenyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
CID 18451248
N-[4-[4-amino-1-(2-hydroxyethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide;2-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethanol
CID 157150912
N-[4-[4-amino-7-[1-(3-methyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
CID 139423485
N-[4-[4-amino-7-(3-amino-3-oxoprop-1-enyl)thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
CID 69280449

Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-4-[4-methyl-1-(oxan-4-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]phenyl]-1-methylindole-2-carboxamide?
The IUPAC name of 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) is N-[2-methoxy-4-[4-methyl-1-(oxan-4-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]phenyl]-1-methylindole-2-carboxamide.
What is the SMILES notation for N-[2-methoxy-4-[4-methyl-1-(oxan-4-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]phenyl]-1-methylindole-2-carboxamide?
The canonical SMILES for N-[2-methoxy-4-[4-methyl-1-(oxan-4-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]phenyl]-1-methylindole-2-carboxamide is COc1cc(C2=NC(C3CCOCC3)=C3C=NC=C[N+]23C)ccc1NC(=O)c1cc2ccccc2n1C.
What is the InChIKey of N-[2-methoxy-4-[4-methyl-1-(oxan-4-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]phenyl]-1-methylindole-2-carboxamide?
The InChIKey is PYBOZIWEXWYEAT-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H29N5O3/c1-33-23-7-5-4-6-20(23)16-24(33)29(35)31-22-9-8-21(17-26(22)36-3)28-32-27(19-10-14-37-15-11-19)25-18-30-12-13-34(25,28)2/h4-9,12-13,16-19H,10-11,14-15H2,1-3H3/p+1.
What are the key properties of N-[2-methoxy-4-[4-methyl-1-(oxan-4-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]phenyl]-1-methylindole-2-carboxamide?
N-[2-methoxy-4-[4-methyl-1-(oxan-4-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]phenyl]-1-methylindole-2-carboxamide has a molecular weight of 496.59 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methoxy-4-[4-methyl-1-(oxan-4-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]phenyl]-1-methylindole-2-carboxamide is sourced from PubChem (CID 87370640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).