1-[(4S)-3-[8-amino-1-(4-phenoxyphenyl)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

C29H30N6O2 — CID 146177193

IUPAC1-[(4S)-3-[8-amino-1-(4-phenoxyphenyl)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(Oc4ccccc4)cc3)c3c(N)nccn13)N(C(C)C)C2
InChIInChI=1S/C29H30N6O2/c1-4-24(36)35-20-16-23(34(17-20)18(2)3)26(35)29-32-25(27-28(30)31-14-15-33(27)29)19-10-12-22(13-11-19)37-21-8-6-5-7-9-21/h4-15,18,20,23,26H,1,16-17H2,2-3H3,(H2,30,31)/t20?,23-,26?/m0/s1
InChIKeyROVHNFCCSWWYGP-BAOIDCNMSA-N
MW494.60 g/mol
LogP4.69
Rot. Bonds6

About 1-[(4S)-3-[8-amino-1-(4-phenoxyphenyl)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-phenoxyphenyl)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 146177193) 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-phenoxyphenyl)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-phenoxyphenyl)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 CID146177193
Molecular FormulaC29H30N6O2
Molecular Weight494.60 g/mol
Exact Mass494.24
IUPAC Name1-[(4S)-3-[8-amino-1-(4-phenoxyphenyl)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(Oc4ccccc4)cc3)c3c(N)nccn13)N(C(C)C)C2
InChIInChI=1S/C29H30N6O2/c1-4-24(36)35-20-16-23(34(17-20)18(2)3)26(35)29-32-25(27-28(30)31-14-15-33(27)29)19-10-12-22(13-11-19)37-21-8-6-5-7-9-21/h4-15,18,20,23,26H,1,16-17H2,2-3H3,(H2,30,31)/t20?,23-,26?/m0/s1
InChIKeyROVHNFCCSWWYGP-BAOIDCNMSA-N
XLogP4.69
TPSA88.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.60
LogP ≤ 54.69
H-Bond Donors ≤ 51
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-phenoxyphenyl)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-phenoxyphenyl)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 146177193) is 1-[(4S)-3-[8-amino-1-(4-phenoxyphenyl)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-phenoxyphenyl)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-phenoxyphenyl)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(Oc4ccccc4)cc3)c3c(N)nccn13)N(C(C)C)C2.
What is the InChIKey of 1-[(4S)-3-[8-amino-1-(4-phenoxyphenyl)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 ROVHNFCCSWWYGP-BAOIDCNMSA-N. The full InChI is InChI=1S/C29H30N6O2/c1-4-24(36)35-20-16-23(34(17-20)18(2)3)26(35)29-32-25(27-28(30)31-14-15-33(27)29)19-10-12-22(13-11-19)37-21-8-6-5-7-9-21/h4-15,18,20,23,26H,1,16-17H2,2-3H3,(H2,30,31)/t20?,23-,26?/m0/s1.
What are the key properties of 1-[(4S)-3-[8-amino-1-(4-phenoxyphenyl)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-phenoxyphenyl)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 494.60 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-3-[8-amino-1-(4-phenoxyphenyl)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 146177193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).