3-[6-[7-acetyl-3-(oxolan-3-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-3-(1-methylpyrazol-4-yl)indazol-1-yl]-1-[3-cyclobutyl-1-[1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one

C48H52N14O3 — CID 139556378

IUPAC3-[6-[7-acetyl-3-(oxolan-3-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-3-(1-methylpyrazol-4-yl)indazol-1-yl]-1-[3-cyclobutyl-1-[1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one
SMILESCC(=O)N1CCn2c(C3CCOC3)nc(-c3ccc4c(-c5cnn(C)c5)nn(CCC(=O)N5CCn6c(C7CCC7)nc(-c7ccc8c(c7)c(-c7cnn(C)c7)nn8C)c6C5)c4c3)c2C1
InChIInChI=1S/C48H52N14O3/c1-29(63)58-15-17-61-40(26-58)46(52-48(61)33-13-19-65-28-33)32-8-10-36-39(21-32)62(54-43(36)34-22-49-55(2)24-34)14-12-42(64)59-16-18-60-41(27-59)45(51-47(60)30-6-5-7-30)31-9-11-38-37(20-31)44(53-57(38)4)35-23-50-56(3)25-35/h8-11,20-25,30,33H,5-7,12-19,26-28H2,1-4H3
InChIKeyIRCPNMIORSPSAL-UHFFFAOYSA-N
MW873.04 g/mol
LogP6.02
Rot. Bonds9

About 3-[6-[7-acetyl-3-(oxolan-3-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-3-(1-methylpyrazol-4-yl)indazol-1-yl]-1-[3-cyclobutyl-1-[1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one

3-[6-[7-acetyl-3-(oxolan-3-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-3-(1-methylpyrazol-4-yl)indazol-1-yl]-1-[3-cyclobutyl-1-[1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one (PubChem CID 139556378) has the molecular formula C48H52N14O3 and a molecular weight of 873.04 g/mol. Its IUPAC name is 3-[6-[7-acetyl-3-(oxolan-3-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-3-(1-methylpyrazol-4-yl)indazol-1-yl]-1-[3-cyclobutyl-1-[1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one.

Molecular Properties

Compound Name3-[6-[7-acetyl-3-(oxolan-3-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-3-(1-methylpyrazol-4-yl)indazol-1-yl]-1-[3-cyclobutyl-1-[1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one
PubChem CID139556378
Molecular FormulaC48H52N14O3
Molecular Weight873.04 g/mol
Exact Mass872.43
IUPAC Name3-[6-[7-acetyl-3-(oxolan-3-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-3-(1-methylpyrazol-4-yl)indazol-1-yl]-1-[3-cyclobutyl-1-[1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one
SMILESCC(=O)N1CCn2c(C3CCOC3)nc(-c3ccc4c(-c5cnn(C)c5)nn(CCC(=O)N5CCn6c(C7CCC7)nc(-c7ccc8c(c7)c(-c7cnn(C)c7)nn8C)c6C5)c4c3)c2C1
InChIInChI=1S/C48H52N14O3/c1-29(63)58-15-17-61-40(26-58)46(52-48(61)33-13-19-65-28-33)32-8-10-36-39(21-32)62(54-43(36)34-22-49-55(2)24-34)14-12-42(64)59-16-18-60-41(27-59)45(51-47(60)30-6-5-7-30)31-9-11-38-37(20-31)44(53-57(38)4)35-23-50-56(3)25-35/h8-11,20-25,30,33H,5-7,12-19,26-28H2,1-4H3
InChIKeyIRCPNMIORSPSAL-UHFFFAOYSA-N
XLogP6.02
TPSA156.77 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500873.04
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Analyze 3-[6-[7-acetyl-3-(oxolan-3-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-3-(1-methylpyrazol-4-yl)indazol-1-yl]-1-[3-cyclobutyl-1-[1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[7-acetyl-3-(oxolan-3-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-3-(1-methylpyrazol-4-yl)indazol-1-yl]-1-[3-cyclobutyl-1-[1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one?
The IUPAC name of 3-[6-[7-acetyl-3-(oxolan-3-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-3-(1-methylpyrazol-4-yl)indazol-1-yl]-1-[3-cyclobutyl-1-[1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one (CID 139556378) is 3-[6-[7-acetyl-3-(oxolan-3-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-3-(1-methylpyrazol-4-yl)indazol-1-yl]-1-[3-cyclobutyl-1-[1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one.
What is the SMILES notation for 3-[6-[7-acetyl-3-(oxolan-3-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-3-(1-methylpyrazol-4-yl)indazol-1-yl]-1-[3-cyclobutyl-1-[1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one?
The canonical SMILES for 3-[6-[7-acetyl-3-(oxolan-3-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-3-(1-methylpyrazol-4-yl)indazol-1-yl]-1-[3-cyclobutyl-1-[1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one is CC(=O)N1CCn2c(C3CCOC3)nc(-c3ccc4c(-c5cnn(C)c5)nn(CCC(=O)N5CCn6c(C7CCC7)nc(-c7ccc8c(c7)c(-c7cnn(C)c7)nn8C)c6C5)c4c3)c2C1.
What is the InChIKey of 3-[6-[7-acetyl-3-(oxolan-3-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-3-(1-methylpyrazol-4-yl)indazol-1-yl]-1-[3-cyclobutyl-1-[1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one?
The InChIKey is IRCPNMIORSPSAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H52N14O3/c1-29(63)58-15-17-61-40(26-58)46(52-48(61)33-13-19-65-28-33)32-8-10-36-39(21-32)62(54-43(36)34-22-49-55(2)24-34)14-12-42(64)59-16-18-60-41(27-59)45(51-47(60)30-6-5-7-30)31-9-11-38-37(20-31)44(53-57(38)4)35-23-50-56(3)25-35/h8-11,20-25,30,33H,5-7,12-19,26-28H2,1-4H3.
What are the key properties of 3-[6-[7-acetyl-3-(oxolan-3-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-3-(1-methylpyrazol-4-yl)indazol-1-yl]-1-[3-cyclobutyl-1-[1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one?
3-[6-[7-acetyl-3-(oxolan-3-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-3-(1-methylpyrazol-4-yl)indazol-1-yl]-1-[3-cyclobutyl-1-[1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one has a molecular weight of 873.04 g/mol, XLogP of 6.02, 9 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[7-acetyl-3-(oxolan-3-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-3-(1-methylpyrazol-4-yl)indazol-1-yl]-1-[3-cyclobutyl-1-[1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one is sourced from PubChem (CID 139556378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).