1-[(4S)-3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[2.2.1]heptan-2-yl]but-2-yn-1-one

C30H29N5O2 — CID 146177115

IUPAC1-[(4S)-3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[2.2.1]heptan-2-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1C2CC[C@@H](C2)C1c1nc(-c2ccc(C(C)(O)c3ccccc3)cc2)c2c(N)nccn12
InChIInChI=1S/C30H29N5O2/c1-3-7-24(36)35-23-15-12-20(18-23)26(35)29-33-25(27-28(31)32-16-17-34(27)29)19-10-13-22(14-11-19)30(2,37)21-8-5-4-6-9-21/h4-6,8-11,13-14,16-17,20,23,26,37H,12,15,18H2,1-2H3,(H2,31,32)/t20-,23?,26?,30?/m0/s1
InChIKeyPOEOVTHQVWXCJL-HZULMNFKSA-N
MW491.60 g/mol
LogP4.31
Rot. Bonds4

About 1-[(4S)-3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[2.2.1]heptan-2-yl]but-2-yn-1-one

1-[(4S)-3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[2.2.1]heptan-2-yl]but-2-yn-1-one (PubChem CID 146177115) has the molecular formula C30H29N5O2 and a molecular weight of 491.60 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]-2-azabicyclo[2.2.1]heptan-2-yl]but-2-yn-1-one.

Molecular Properties

Compound Name1-[(4S)-3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[2.2.1]heptan-2-yl]but-2-yn-1-one
PubChem CID146177115
Molecular FormulaC30H29N5O2
Molecular Weight491.60 g/mol
Exact Mass491.23
IUPAC Name1-[(4S)-3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[2.2.1]heptan-2-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1C2CC[C@@H](C2)C1c1nc(-c2ccc(C(C)(O)c3ccccc3)cc2)c2c(N)nccn12
InChIInChI=1S/C30H29N5O2/c1-3-7-24(36)35-23-15-12-20(18-23)26(35)29-33-25(27-28(31)32-16-17-34(27)29)19-10-13-22(14-11-19)30(2,37)21-8-5-4-6-9-21/h4-6,8-11,13-14,16-17,20,23,26,37H,12,15,18H2,1-2H3,(H2,31,32)/t20-,23?,26?,30?/m0/s1
InChIKeyPOEOVTHQVWXCJL-HZULMNFKSA-N
XLogP4.31
TPSA96.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.60
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', '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]-2-azabicyclo[2.2.1]heptan-2-yl]but-2-yn-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]-2-azabicyclo[2.2.1]heptan-2-yl]but-2-yn-1-one (CID 146177115) is 1-[(4S)-3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[2.2.1]heptan-2-yl]but-2-yn-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]-2-azabicyclo[2.2.1]heptan-2-yl]but-2-yn-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]-2-azabicyclo[2.2.1]heptan-2-yl]but-2-yn-1-one is CC#CC(=O)N1C2CC[C@@H](C2)C1c1nc(-c2ccc(C(C)(O)c3ccccc3)cc2)c2c(N)nccn12.
What is the InChIKey of 1-[(4S)-3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[2.2.1]heptan-2-yl]but-2-yn-1-one?
The InChIKey is POEOVTHQVWXCJL-HZULMNFKSA-N. The full InChI is InChI=1S/C30H29N5O2/c1-3-7-24(36)35-23-15-12-20(18-23)26(35)29-33-25(27-28(31)32-16-17-34(27)29)19-10-13-22(14-11-19)30(2,37)21-8-5-4-6-9-21/h4-6,8-11,13-14,16-17,20,23,26,37H,12,15,18H2,1-2H3,(H2,31,32)/t20-,23?,26?,30?/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]-2-azabicyclo[2.2.1]heptan-2-yl]but-2-yn-1-one?
1-[(4S)-3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-azabicyclo[2.2.1]heptan-2-yl]but-2-yn-1-one has a molecular weight of 491.60 g/mol, XLogP of 4.31, 4 rotatable bonds, 2 hydrogen bond donors, and 6 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]-2-azabicyclo[2.2.1]heptan-2-yl]but-2-yn-1-one is sourced from PubChem (CID 146177115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).