1-[(3S)-3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]prop-2-en-1-one

C30H31N5O2 — CID 146177021

IUPAC1-[(3S)-3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC2CCCC2[C@H]1c1nc(-c2ccc(C(C)(O)c3ccccc3)cc2)c2c(N)nccn12
InChIInChI=1S/C30H31N5O2/c1-3-24(36)35-18-20-8-7-11-23(20)26(35)29-33-25(27-28(31)32-16-17-34(27)29)19-12-14-22(15-13-19)30(2,37)21-9-5-4-6-10-21/h3-6,9-10,12-17,20,23,26,37H,1,7-8,11,18H2,2H3,(H2,31,32)/t20?,23?,26-,30?/m0/s1
InChIKeyZQQIKMGCISONTJ-UHHFEGHPSA-N
MW493.61 g/mol
LogP4.72
Rot. Bonds5

About 1-[(3S)-3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]prop-2-en-1-one

1-[(3S)-3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]prop-2-en-1-one (PubChem CID 146177021) has the molecular formula C30H31N5O2 and a molecular weight of 493.61 g/mol. Its IUPAC name is 1-[(3S)-3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3S)-3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]prop-2-en-1-one
PubChem CID146177021
Molecular FormulaC30H31N5O2
Molecular Weight493.61 g/mol
Exact Mass493.25
IUPAC Name1-[(3S)-3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC2CCCC2[C@H]1c1nc(-c2ccc(C(C)(O)c3ccccc3)cc2)c2c(N)nccn12
InChIInChI=1S/C30H31N5O2/c1-3-24(36)35-18-20-8-7-11-23(20)26(35)29-33-25(27-28(31)32-16-17-34(27)29)19-12-14-22(15-13-19)30(2,37)21-9-5-4-6-10-21/h3-6,9-10,12-17,20,23,26,37H,1,7-8,11,18H2,2H3,(H2,31,32)/t20?,23?,26-,30?/m0/s1
InChIKeyZQQIKMGCISONTJ-UHHFEGHPSA-N
XLogP4.72
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 ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[(3S)-3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3S)-3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]prop-2-en-1-one (CID 146177021) is 1-[(3S)-3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3S)-3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3S)-3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]prop-2-en-1-one is C=CC(=O)N1CC2CCCC2[C@H]1c1nc(-c2ccc(C(C)(O)c3ccccc3)cc2)c2c(N)nccn12.
What is the InChIKey of 1-[(3S)-3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]prop-2-en-1-one?
The InChIKey is ZQQIKMGCISONTJ-UHHFEGHPSA-N. The full InChI is InChI=1S/C30H31N5O2/c1-3-24(36)35-18-20-8-7-11-23(20)26(35)29-33-25(27-28(31)32-16-17-34(27)29)19-12-14-22(15-13-19)30(2,37)21-9-5-4-6-10-21/h3-6,9-10,12-17,20,23,26,37H,1,7-8,11,18H2,2H3,(H2,31,32)/t20?,23?,26-,30?/m0/s1.
What are the key properties of 1-[(3S)-3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]prop-2-en-1-one?
1-[(3S)-3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]prop-2-en-1-one has a molecular weight of 493.61 g/mol, XLogP of 4.72, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]prop-2-en-1-one is sourced from PubChem (CID 146177021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).