4-[[3-[4-amino-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]-1-hydroxycyclobutyl]methylamino]butanamide

C30H32N7O2+ — CID 87111325

IUPAC4-[[3-[4-amino-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]-1-hydroxycyclobutyl]methylamino]butanamide
SMILESNC(=O)CCCNCC1(O)CC(C2=C3C=NC=C[N+]3(N)C(c3ccc4ccc(-c5ccccc5)nc4c3)=N2)C1
InChIInChI=1S/C30H31N7O2/c31-27(38)7-4-12-34-19-30(39)16-23(17-30)28-26-18-33-13-14-37(26,32)29(36-28)22-9-8-21-10-11-24(35-25(21)15-22)20-5-2-1-3-6-20/h1-3,5-6,8-11,13-15,18,23,34,39H,4,7,12,16-17,19,32H2,(H-,31,38)/p+1
InChIKeyMHFZMMQJKYVNHE-UHFFFAOYSA-O
MW522.63 g/mol
LogP3.12
Rot. Bonds9

About 4-[[3-[4-amino-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]-1-hydroxycyclobutyl]methylamino]butanamide

4-[[3-[4-amino-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]-1-hydroxycyclobutyl]methylamino]butanamide (PubChem CID 87111325) has the molecular formula C30H32N7O2+ and a molecular weight of 522.63 g/mol. Its IUPAC name is 4-[[3-[4-amino-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]-1-hydroxycyclobutyl]methylamino]butanamide.

Molecular Properties

Compound Name4-[[3-[4-amino-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]-1-hydroxycyclobutyl]methylamino]butanamide
PubChem CID87111325
Molecular FormulaC30H32N7O2+
Molecular Weight522.63 g/mol
Exact Mass522.26
IUPAC Name4-[[3-[4-amino-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]-1-hydroxycyclobutyl]methylamino]butanamide
SMILESNC(=O)CCCNCC1(O)CC(C2=C3C=NC=C[N+]3(N)C(c3ccc4ccc(-c5ccccc5)nc4c3)=N2)C1
InChIInChI=1S/C30H31N7O2/c31-27(38)7-4-12-34-19-30(39)16-23(17-30)28-26-18-33-13-14-37(26,32)29(36-28)22-9-8-21-10-11-24(35-25(21)15-22)20-5-2-1-3-6-20/h1-3,5-6,8-11,13-15,18,23,34,39H,4,7,12,16-17,19,32H2,(H-,31,38)/p+1
InChIKeyMHFZMMQJKYVNHE-UHFFFAOYSA-O
XLogP3.12
TPSA138.98 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.63
LogP ≤ 53.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[4-amino-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]-1-(azetidin-1-ylmethyl)cyclobutan-1-ol
CID 87102691
1-[3-(2-methoxyethylamino)cyclobutyl]-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-4-amine
CID 87101867
6-[4-amino-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]bicyclo[3.1.0]hexan-3-ol
CID 87102548
1-[2-(aminomethyl)cyclobutyl]-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-4-amine
CID 87591718
(3R)-1-[3-[4-amino-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclobutyl]pyrrolidin-3-ol
CID 87470196
1-tert-butyl-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-4-amine
CID 87102610
[3-[4-amino-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclobutyl]methyl 4-methylbenzenesulfonate
CID 87101952
3-(2-phenylquinolin-7-yl)-1-propan-2-ylimidazo[1,5-a]pyrazin-4-ium-4-amine
CID 87102449
4-[4-amino-3-(2-thiophen-2-ylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclohexane-1-carboxamide
CID 87102824
4-[4-amino-3-(6-chloro-2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclohexane-1-carboxamide
CID 87102483
carbamoyl 4-[4-amino-3-(2-anilinoquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclohexane-1-carboxylate
CID 91380446
4-[4-amino-3-(2-anilinoquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]-N-methylcyclohexane-1-carboxamide
CID 87102415

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[4-amino-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]-1-hydroxycyclobutyl]methylamino]butanamide?
The IUPAC name of 4-[[3-[4-amino-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]-1-hydroxycyclobutyl]methylamino]butanamide (CID 87111325) is 4-[[3-[4-amino-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]-1-hydroxycyclobutyl]methylamino]butanamide.
What is the SMILES notation for 4-[[3-[4-amino-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]-1-hydroxycyclobutyl]methylamino]butanamide?
The canonical SMILES for 4-[[3-[4-amino-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]-1-hydroxycyclobutyl]methylamino]butanamide is NC(=O)CCCNCC1(O)CC(C2=C3C=NC=C[N+]3(N)C(c3ccc4ccc(-c5ccccc5)nc4c3)=N2)C1.
What is the InChIKey of 4-[[3-[4-amino-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]-1-hydroxycyclobutyl]methylamino]butanamide?
The InChIKey is MHFZMMQJKYVNHE-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H31N7O2/c31-27(38)7-4-12-34-19-30(39)16-23(17-30)28-26-18-33-13-14-37(26,32)29(36-28)22-9-8-21-10-11-24(35-25(21)15-22)20-5-2-1-3-6-20/h1-3,5-6,8-11,13-15,18,23,34,39H,4,7,12,16-17,19,32H2,(H-,31,38)/p+1.
What are the key properties of 4-[[3-[4-amino-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]-1-hydroxycyclobutyl]methylamino]butanamide?
4-[[3-[4-amino-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]-1-hydroxycyclobutyl]methylamino]butanamide has a molecular weight of 522.63 g/mol, XLogP of 3.12, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[4-amino-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]-1-hydroxycyclobutyl]methylamino]butanamide is sourced from PubChem (CID 87111325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).