1-[(1R,2S,5S)-2-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-en-1-one

C30H31N5O2 — CID 146177019

IUPAC1-[(1R,2S,5S)-2-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@H]2[C@@H]([C@H]1c1nc(-c3ccc(C(C)(O)c4ccccc4)cc3)c3c(N)nccn13)C2(C)C
InChIInChI=1S/C30H31N5O2/c1-5-22(36)35-17-21-23(29(21,2)3)25(35)28-33-24(26-27(31)32-15-16-34(26)28)18-11-13-20(14-12-18)30(4,37)19-9-7-6-8-10-19/h5-16,21,23,25,37H,1,17H2,2-4H3,(H2,31,32)/t21-,23-,25-,30?/m0/s1
InChIKeyMSXMOPJTOWAVKN-OQSHDVSESA-N
MW493.61 g/mol
LogP4.58
Rot. Bonds5

About 1-[(1R,2S,5S)-2-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-en-1-one

1-[(1R,2S,5S)-2-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-en-1-one (PubChem CID 146177019) has the molecular formula C30H31N5O2 and a molecular weight of 493.61 g/mol. Its IUPAC name is 1-[(1R,2S,5S)-2-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(1R,2S,5S)-2-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-en-1-one
PubChem CID146177019
Molecular FormulaC30H31N5O2
Molecular Weight493.61 g/mol
Exact Mass493.25
IUPAC Name1-[(1R,2S,5S)-2-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@H]2[C@@H]([C@H]1c1nc(-c3ccc(C(C)(O)c4ccccc4)cc3)c3c(N)nccn13)C2(C)C
InChIInChI=1S/C30H31N5O2/c1-5-22(36)35-17-21-23(29(21,2)3)25(35)28-33-24(26-27(31)32-15-16-34(26)28)18-11-13-20(14-12-18)30(4,37)19-9-7-6-8-10-19/h5-16,21,23,25,37H,1,17H2,2-4H3,(H2,31,32)/t21-,23-,25-,30?/m0/s1
InChIKeyMSXMOPJTOWAVKN-OQSHDVSESA-N
XLogP4.58
TPSA96.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.61
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(1R,2S,5S)-2-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-en-1-one?
The IUPAC name of 1-[(1R,2S,5S)-2-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-en-1-one (CID 146177019) is 1-[(1R,2S,5S)-2-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(1R,2S,5S)-2-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(1R,2S,5S)-2-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-en-1-one is C=CC(=O)N1C[C@H]2[C@@H]([C@H]1c1nc(-c3ccc(C(C)(O)c4ccccc4)cc3)c3c(N)nccn13)C2(C)C.
What is the InChIKey of 1-[(1R,2S,5S)-2-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-en-1-one?
The InChIKey is MSXMOPJTOWAVKN-OQSHDVSESA-N. The full InChI is InChI=1S/C30H31N5O2/c1-5-22(36)35-17-21-23(29(21,2)3)25(35)28-33-24(26-27(31)32-15-16-34(26)28)18-11-13-20(14-12-18)30(4,37)19-9-7-6-8-10-19/h5-16,21,23,25,37H,1,17H2,2-4H3,(H2,31,32)/t21-,23-,25-,30?/m0/s1.
What are the key properties of 1-[(1R,2S,5S)-2-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-en-1-one?
1-[(1R,2S,5S)-2-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-en-1-one has a molecular weight of 493.61 g/mol, XLogP of 4.58, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S,5S)-2-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-en-1-one is sourced from PubChem (CID 146177019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).