1-[1-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one

C29H29N5O3 — CID 146177296

IUPAC1-[1-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C2CCC1(c1nc(-c3ccc(C(C)(O)c4ccccc4)cc3)c3c(N)nccn13)COC2
InChIInChI=1S/C29H29N5O3/c1-3-23(35)34-22-13-14-29(34,18-37-17-22)27-32-24(25-26(30)31-15-16-33(25)27)19-9-11-21(12-10-19)28(2,36)20-7-5-4-6-8-20/h3-12,15-16,22,36H,1,13-14,17-18H2,2H3,(H2,30,31)
InChIKeyZZGZHEUYWGNHPY-UHFFFAOYSA-N
MW495.58 g/mol
LogP3.64
Rot. Bonds5

About 1-[1-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one

1-[1-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one (PubChem CID 146177296) has the molecular formula C29H29N5O3 and a molecular weight of 495.58 g/mol. Its IUPAC name is 1-[1-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[1-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
PubChem CID146177296
Molecular FormulaC29H29N5O3
Molecular Weight495.58 g/mol
Exact Mass495.23
IUPAC Name1-[1-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C2CCC1(c1nc(-c3ccc(C(C)(O)c4ccccc4)cc3)c3c(N)nccn13)COC2
InChIInChI=1S/C29H29N5O3/c1-3-23(35)34-22-13-14-29(34,18-37-17-22)27-32-24(25-26(30)31-15-16-33(25)27)19-9-11-21(12-10-19)28(2,36)20-7-5-4-6-8-20/h3-12,15-16,22,36H,1,13-14,17-18H2,2H3,(H2,30,31)
InChIKeyZZGZHEUYWGNHPY-UHFFFAOYSA-N
XLogP3.64
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?
The IUPAC name of 1-[1-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one (CID 146177296) is 1-[1-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[1-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?
The canonical SMILES for 1-[1-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one is C=CC(=O)N1C2CCC1(c1nc(-c3ccc(C(C)(O)c4ccccc4)cc3)c3c(N)nccn13)COC2.
What is the InChIKey of 1-[1-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?
The InChIKey is ZZGZHEUYWGNHPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O3/c1-3-23(35)34-22-13-14-29(34,18-37-17-22)27-32-24(25-26(30)31-15-16-33(25)27)19-9-11-21(12-10-19)28(2,36)20-7-5-4-6-8-20/h3-12,15-16,22,36H,1,13-14,17-18H2,2H3,(H2,30,31).
What are the key properties of 1-[1-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?
1-[1-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one has a molecular weight of 495.58 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one is sourced from PubChem (CID 146177296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).