[4-[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carbonyl]phenyl]-oxidoazanium;hydrate

C26H27N7O3 — CID 159246300

IUPAC[4-[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carbonyl]phenyl]-oxidoazanium;hydrate
SMILESNc1nccn2c(C3CCN(C(=O)c4ccc([NH2+][O-])cc4)CC3)nc(-c3cc4ccccc4[nH]3)c12.O
InChIInChI=1S/C26H25N7O2.H2O/c27-24-23-22(21-15-18-3-1-2-4-20(18)29-21)30-25(33(23)14-11-28-24)16-9-12-32(13-10-16)26(34)17-5-7-19(31-35)8-6-17;/h1-8,11,14-16,29H,9-10,12-13,31H2,(H2,27,28);1H2
InChIKeyMWWJKKREBZMACJ-UHFFFAOYSA-N
MW485.55 g/mol
LogP2.35
Rot. Bonds4

About [4-[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carbonyl]phenyl]-oxidoazanium;hydrate

[4-[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carbonyl]phenyl]-oxidoazanium;hydrate (PubChem CID 159246300) has the molecular formula C26H27N7O3 and a molecular weight of 485.55 g/mol. Its IUPAC name is [4-[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carbonyl]phenyl]-oxidoazanium;hydrate.

Molecular Properties

Compound Name[4-[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carbonyl]phenyl]-oxidoazanium;hydrate
PubChem CID159246300
Molecular FormulaC26H27N7O3
Molecular Weight485.55 g/mol
Exact Mass485.22
IUPAC Name[4-[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carbonyl]phenyl]-oxidoazanium;hydrate
SMILESNc1nccn2c(C3CCN(C(=O)c4ccc([NH2+][O-])cc4)CC3)nc(-c3cc4ccccc4[nH]3)c12.O
InChIInChI=1S/C26H25N7O2.H2O/c27-24-23-22(21-15-18-3-1-2-4-20(18)29-21)30-25(33(23)14-11-28-24)16-9-12-32(13-10-16)26(34)17-5-7-19(31-35)8-6-17;/h1-8,11,14-16,29H,9-10,12-13,31H2,(H2,27,28);1H2
InChIKeyMWWJKKREBZMACJ-UHFFFAOYSA-N
XLogP2.35
TPSA163.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.55
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-(1,3-benzodioxol-5-yl)methanone
CID 16678961
[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-(1H-imidazol-2-yl)methanone
CID 59133083
[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-thiophen-2-ylmethanone
CID 16678865
[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 59133185
4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxamide
CID 16678248
4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]-N-methylcyclohexane-1-carboxamide;methane
CID 158196554
1-[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]-2-methylsulfonylethanone
CID 58423415
1-[5-[[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-hydroxymethyl]thiophen-2-yl]ethanone
CID 143541293
[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl-benzylcarbamic acid
CID 66737965
1-(1H-indol-2-yl)-3-(1-prop-1-en-2-ylpiperidin-4-yl)imidazo[1,5-a]pyrazin-8-amine;1-methyl-4-(2,2,2-trifluoroethyl)benzene
CID 143541403
1-[5-[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carbonyl]thiophen-2-yl]ethanone;[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-(4-chloro-3-methoxyphenyl)methanone;[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-[1-(4-methylphenyl)cyclopropyl]methanone
CID 157397477
[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone;[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-morpholin-4-ylmethanone;4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]-N-pyridin-3-ylpiperidine-1-carboxamide
CID 158371737

Frequently Asked Questions

What is the IUPAC name of [4-[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carbonyl]phenyl]-oxidoazanium;hydrate?
The IUPAC name of [4-[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carbonyl]phenyl]-oxidoazanium;hydrate (CID 159246300) is [4-[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carbonyl]phenyl]-oxidoazanium;hydrate.
What is the SMILES notation for [4-[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carbonyl]phenyl]-oxidoazanium;hydrate?
The canonical SMILES for [4-[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carbonyl]phenyl]-oxidoazanium;hydrate is Nc1nccn2c(C3CCN(C(=O)c4ccc([NH2+][O-])cc4)CC3)nc(-c3cc4ccccc4[nH]3)c12.O.
What is the InChIKey of [4-[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carbonyl]phenyl]-oxidoazanium;hydrate?
The InChIKey is MWWJKKREBZMACJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N7O2.H2O/c27-24-23-22(21-15-18-3-1-2-4-20(18)29-21)30-25(33(23)14-11-28-24)16-9-12-32(13-10-16)26(34)17-5-7-19(31-35)8-6-17;/h1-8,11,14-16,29H,9-10,12-13,31H2,(H2,27,28);1H2.
What are the key properties of [4-[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carbonyl]phenyl]-oxidoazanium;hydrate?
[4-[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carbonyl]phenyl]-oxidoazanium;hydrate has a molecular weight of 485.55 g/mol, XLogP of 2.35, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carbonyl]phenyl]-oxidoazanium;hydrate is sourced from PubChem (CID 159246300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).