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

C31H34N6O2 — CID 146177073

IUPAC1-[(4S)-3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-propan-2-yl-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(C)C)C2
InChIInChI=1S/C31H34N6O2/c1-5-25(38)37-23-17-24(36(18-23)19(2)3)27(37)30-34-26(28-29(32)33-15-16-35(28)30)20-11-13-22(14-12-20)31(4,39)21-9-7-6-8-10-21/h5-16,19,23-24,27,39H,1,17-18H2,2-4H3,(H2,32,33)/t23?,24-,27?,31?/m0/s1
InChIKeyDZPGNVSMKWMKAU-LLQPSWAISA-N
MW522.65 g/mol
LogP4.15
Rot. Bonds6

About 1-[(4S)-3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-propan-2-yl-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-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one (PubChem CID 146177073) has the molecular formula C31H34N6O2 and a molecular weight of 522.65 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-propan-2-yl-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-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one
PubChem CID146177073
Molecular FormulaC31H34N6O2
Molecular Weight522.65 g/mol
Exact Mass522.27
IUPAC Name1-[(4S)-3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-propan-2-yl-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(C)C)C2
InChIInChI=1S/C31H34N6O2/c1-5-25(38)37-23-17-24(36(18-23)19(2)3)27(37)30-34-26(28-29(32)33-15-16-35(28)30)20-11-13-22(14-12-20)31(4,39)21-9-7-6-8-10-21/h5-16,19,23-24,27,39H,1,17-18H2,2-4H3,(H2,32,33)/t23?,24-,27?,31?/m0/s1
InChIKeyDZPGNVSMKWMKAU-LLQPSWAISA-N
XLogP4.15
TPSA99.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.65
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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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-propan-2-yl-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-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one (CID 146177073) is 1-[(4S)-3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-propan-2-yl-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-propan-2-yl-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-propan-2-yl-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(C)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-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one?
The InChIKey is DZPGNVSMKWMKAU-LLQPSWAISA-N. The full InChI is InChI=1S/C31H34N6O2/c1-5-25(38)37-23-17-24(36(18-23)19(2)3)27(37)30-34-26(28-29(32)33-15-16-35(28)30)20-11-13-22(14-12-20)31(4,39)21-9-7-6-8-10-21/h5-16,19,23-24,27,39H,1,17-18H2,2-4H3,(H2,32,33)/t23?,24-,27?,31?/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-propan-2-yl-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-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one has a molecular weight of 522.65 g/mol, XLogP of 4.15, 6 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-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 146177073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).