(8aS)-7-[5-[1-[(5-chloro-1,3-dihydro-2-benzofuran-4-yl)methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one

C27H26ClN7O3 — CID 122620972

IUPAC(8aS)-7-[5-[1-[(5-chloro-1,3-dihydro-2-benzofuran-4-yl)methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
SMILESCn1c(=O)c2ccc(-c3cnc(N4CCN5C(=O)NC[C@H]5C4)nc3)cc2n1Cc1c(Cl)ccc2c1COC2
InChIInChI=1S/C27H26ClN7O3/c1-32-25(36)20-4-2-16(8-24(20)35(32)13-21-22-15-38-14-17(22)3-5-23(21)28)18-9-29-26(30-10-18)33-6-7-34-19(12-33)11-31-27(34)37/h2-5,8-10,19H,6-7,11-15H2,1H3,(H,31,37)/t19-/m0/s1
InChIKeyLQUUFIAFXNLHCQ-IBGZPJMESA-N
MW532.00 g/mol
LogP2.74
Rot. Bonds4

About (8aS)-7-[5-[1-[(5-chloro-1,3-dihydro-2-benzofuran-4-yl)methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one

(8aS)-7-[5-[1-[(5-chloro-1,3-dihydro-2-benzofuran-4-yl)methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one (PubChem CID 122620972) has the molecular formula C27H26ClN7O3 and a molecular weight of 532.00 g/mol. Its IUPAC name is (8aS)-7-[5-[1-[(5-chloro-1,3-dihydro-2-benzofuran-4-yl)methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one.

Molecular Properties

Compound Name(8aS)-7-[5-[1-[(5-chloro-1,3-dihydro-2-benzofuran-4-yl)methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
PubChem CID122620972
Molecular FormulaC27H26ClN7O3
Molecular Weight532.00 g/mol
Exact Mass531.18
IUPAC Name(8aS)-7-[5-[1-[(5-chloro-1,3-dihydro-2-benzofuran-4-yl)methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
SMILESCn1c(=O)c2ccc(-c3cnc(N4CCN5C(=O)NC[C@H]5C4)nc3)cc2n1Cc1c(Cl)ccc2c1COC2
InChIInChI=1S/C27H26ClN7O3/c1-32-25(36)20-4-2-16(8-24(20)35(32)13-21-22-15-38-14-17(22)3-5-23(21)28)18-9-29-26(30-10-18)33-6-7-34-19(12-33)11-31-27(34)37/h2-5,8-10,19H,6-7,11-15H2,1H3,(H,31,37)/t19-/m0/s1
InChIKeyLQUUFIAFXNLHCQ-IBGZPJMESA-N
XLogP2.74
TPSA97.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.00
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (8aS)-7-[5-[1-[(5-chloro-1,3-dihydro-2-benzofuran-4-yl)methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8aS)-7-[5-[1-[(5-chloro-1,3-dihydro-2-benzofuran-4-yl)methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
The IUPAC name of (8aS)-7-[5-[1-[(5-chloro-1,3-dihydro-2-benzofuran-4-yl)methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one (CID 122620972) is (8aS)-7-[5-[1-[(5-chloro-1,3-dihydro-2-benzofuran-4-yl)methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one.
What is the SMILES notation for (8aS)-7-[5-[1-[(5-chloro-1,3-dihydro-2-benzofuran-4-yl)methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
The canonical SMILES for (8aS)-7-[5-[1-[(5-chloro-1,3-dihydro-2-benzofuran-4-yl)methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one is Cn1c(=O)c2ccc(-c3cnc(N4CCN5C(=O)NC[C@H]5C4)nc3)cc2n1Cc1c(Cl)ccc2c1COC2.
What is the InChIKey of (8aS)-7-[5-[1-[(5-chloro-1,3-dihydro-2-benzofuran-4-yl)methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
The InChIKey is LQUUFIAFXNLHCQ-IBGZPJMESA-N. The full InChI is InChI=1S/C27H26ClN7O3/c1-32-25(36)20-4-2-16(8-24(20)35(32)13-21-22-15-38-14-17(22)3-5-23(21)28)18-9-29-26(30-10-18)33-6-7-34-19(12-33)11-31-27(34)37/h2-5,8-10,19H,6-7,11-15H2,1H3,(H,31,37)/t19-/m0/s1.
What are the key properties of (8aS)-7-[5-[1-[(5-chloro-1,3-dihydro-2-benzofuran-4-yl)methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
(8aS)-7-[5-[1-[(5-chloro-1,3-dihydro-2-benzofuran-4-yl)methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one has a molecular weight of 532.00 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-7-[5-[1-[(5-chloro-1,3-dihydro-2-benzofuran-4-yl)methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one is sourced from PubChem (CID 122620972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).