1-[(4S)-3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one

C29H30N6O2 — CID 146177235

IUPAC1-[(4S)-3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C2C[C@@H](C1c1nc(-c3ccc(C(C)(O)c4ccccc4)cc3)c3c(N)nccn13)N(C)C2
InChIInChI=1S/C29H30N6O2/c1-4-23(36)35-21-16-22(33(3)17-21)25(35)28-32-24(26-27(30)31-14-15-34(26)28)18-10-12-20(13-11-18)29(2,37)19-8-6-5-7-9-19/h4-15,21-22,25,37H,1,16-17H2,2-3H3,(H2,30,31)/t21?,22-,25?,29?/m0/s1
InChIKeyKSRNRVCDIOMRTH-JLBUTAKDSA-N
MW494.60 g/mol
LogP3.38
Rot. Bonds5

About 1-[(4S)-3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one

1-[(4S)-3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one (PubChem CID 146177235) has the molecular formula C29H30N6O2 and a molecular weight of 494.60 g/mol. Its IUPAC name is 1-[(4S)-3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(4S)-3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one
PubChem CID146177235
Molecular FormulaC29H30N6O2
Molecular Weight494.60 g/mol
Exact Mass494.24
IUPAC Name1-[(4S)-3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C2C[C@@H](C1c1nc(-c3ccc(C(C)(O)c4ccccc4)cc3)c3c(N)nccn13)N(C)C2
InChIInChI=1S/C29H30N6O2/c1-4-23(36)35-21-16-22(33(3)17-21)25(35)28-32-24(26-27(30)31-14-15-34(26)28)18-10-12-20(13-11-18)29(2,37)19-8-6-5-7-9-19/h4-15,21-22,25,37H,1,16-17H2,2-3H3,(H2,30,31)/t21?,22-,25?,29?/m0/s1
InChIKeyKSRNRVCDIOMRTH-JLBUTAKDSA-N
XLogP3.38
TPSA99.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.60
LogP ≤ 53.38
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-[(4S)-3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one?
The IUPAC name of 1-[(4S)-3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one (CID 146177235) is 1-[(4S)-3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(4S)-3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(4S)-3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one is C=CC(=O)N1C2C[C@@H](C1c1nc(-c3ccc(C(C)(O)c4ccccc4)cc3)c3c(N)nccn13)N(C)C2.
What is the InChIKey of 1-[(4S)-3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one?
The InChIKey is KSRNRVCDIOMRTH-JLBUTAKDSA-N. The full InChI is InChI=1S/C29H30N6O2/c1-4-23(36)35-21-16-22(33(3)17-21)25(35)28-32-24(26-27(30)31-14-15-34(26)28)18-10-12-20(13-11-18)29(2,37)19-8-6-5-7-9-19/h4-15,21-22,25,37H,1,16-17H2,2-3H3,(H2,30,31)/t21?,22-,25?,29?/m0/s1.
What are the key properties of 1-[(4S)-3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one?
1-[(4S)-3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one has a molecular weight of 494.60 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 146177235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).