[(6R)-4-benzyl-8-oxo-2-(2-phenylethyl)-6,7-dihydro-5H-pyrazolo[4,3-e][1,4]diazepin-6-yl]methyl isoquinoline-5-carboxylate

C32H29N5O3 — CID 45486077

IUPAC[(6R)-4-benzyl-8-oxo-2-(2-phenylethyl)-6,7-dihydro-5H-pyrazolo[4,3-e][1,4]diazepin-6-yl]methyl isoquinoline-5-carboxylate
SMILESO=C1N[C@@H](COC(=O)c2cccc3cnccc23)CN(Cc2ccccc2)c2cn(CCc3ccccc3)nc21
InChIInChI=1S/C32H29N5O3/c38-31-30-29(21-37(35-30)17-15-23-8-3-1-4-9-23)36(19-24-10-5-2-6-11-24)20-26(34-31)22-40-32(39)28-13-7-12-25-18-33-16-14-27(25)28/h1-14,16,18,21,26H,15,17,19-20,22H2,(H,34,38)/t26-/m1/s1
InChIKeyVBWJHLOPZMUCFL-AREMUKBSSA-N
MW531.62 g/mol
LogP4.65
Rot. Bonds8

About [(6R)-4-benzyl-8-oxo-2-(2-phenylethyl)-6,7-dihydro-5H-pyrazolo[4,3-e][1,4]diazepin-6-yl]methyl isoquinoline-5-carboxylate

[(6R)-4-benzyl-8-oxo-2-(2-phenylethyl)-6,7-dihydro-5H-pyrazolo[4,3-e][1,4]diazepin-6-yl]methyl isoquinoline-5-carboxylate (PubChem CID 45486077) has the molecular formula C32H29N5O3 and a molecular weight of 531.62 g/mol. Its IUPAC name is [(6R)-4-benzyl-8-oxo-2-(2-phenylethyl)-6,7-dihydro-5H-pyrazolo[4,3-e][1,4]diazepin-6-yl]methyl isoquinoline-5-carboxylate.

Molecular Properties

Compound Name[(6R)-4-benzyl-8-oxo-2-(2-phenylethyl)-6,7-dihydro-5H-pyrazolo[4,3-e][1,4]diazepin-6-yl]methyl isoquinoline-5-carboxylate
PubChem CID45486077
Molecular FormulaC32H29N5O3
Molecular Weight531.62 g/mol
Exact Mass531.23
IUPAC Name[(6R)-4-benzyl-8-oxo-2-(2-phenylethyl)-6,7-dihydro-5H-pyrazolo[4,3-e][1,4]diazepin-6-yl]methyl isoquinoline-5-carboxylate
SMILESO=C1N[C@@H](COC(=O)c2cccc3cnccc23)CN(Cc2ccccc2)c2cn(CCc3ccccc3)nc21
InChIInChI=1S/C32H29N5O3/c38-31-30-29(21-37(35-30)17-15-23-8-3-1-4-9-23)36(19-24-10-5-2-6-11-24)20-26(34-31)22-40-32(39)28-13-7-12-25-18-33-16-14-27(25)28/h1-14,16,18,21,26H,15,17,19-20,22H2,(H,34,38)/t26-/m1/s1
InChIKeyVBWJHLOPZMUCFL-AREMUKBSSA-N
XLogP4.65
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.62
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(6R)-4-benzyl-8-oxo-2-(2-phenylethyl)-6,7-dihydro-5H-pyrazolo[4,3-e][1,4]diazepin-6-yl]methyl isoquinoline-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(6R)-4-benzyl-8-oxo-2-(2-phenylethyl)-6,7-dihydro-5H-pyrazolo[4,3-e][1,4]diazepin-6-yl]methyl isoquinoline-5-carboxylate?
The IUPAC name of [(6R)-4-benzyl-8-oxo-2-(2-phenylethyl)-6,7-dihydro-5H-pyrazolo[4,3-e][1,4]diazepin-6-yl]methyl isoquinoline-5-carboxylate (CID 45486077) is [(6R)-4-benzyl-8-oxo-2-(2-phenylethyl)-6,7-dihydro-5H-pyrazolo[4,3-e][1,4]diazepin-6-yl]methyl isoquinoline-5-carboxylate.
What is the SMILES notation for [(6R)-4-benzyl-8-oxo-2-(2-phenylethyl)-6,7-dihydro-5H-pyrazolo[4,3-e][1,4]diazepin-6-yl]methyl isoquinoline-5-carboxylate?
The canonical SMILES for [(6R)-4-benzyl-8-oxo-2-(2-phenylethyl)-6,7-dihydro-5H-pyrazolo[4,3-e][1,4]diazepin-6-yl]methyl isoquinoline-5-carboxylate is O=C1N[C@@H](COC(=O)c2cccc3cnccc23)CN(Cc2ccccc2)c2cn(CCc3ccccc3)nc21.
What is the InChIKey of [(6R)-4-benzyl-8-oxo-2-(2-phenylethyl)-6,7-dihydro-5H-pyrazolo[4,3-e][1,4]diazepin-6-yl]methyl isoquinoline-5-carboxylate?
The InChIKey is VBWJHLOPZMUCFL-AREMUKBSSA-N. The full InChI is InChI=1S/C32H29N5O3/c38-31-30-29(21-37(35-30)17-15-23-8-3-1-4-9-23)36(19-24-10-5-2-6-11-24)20-26(34-31)22-40-32(39)28-13-7-12-25-18-33-16-14-27(25)28/h1-14,16,18,21,26H,15,17,19-20,22H2,(H,34,38)/t26-/m1/s1.
What are the key properties of [(6R)-4-benzyl-8-oxo-2-(2-phenylethyl)-6,7-dihydro-5H-pyrazolo[4,3-e][1,4]diazepin-6-yl]methyl isoquinoline-5-carboxylate?
[(6R)-4-benzyl-8-oxo-2-(2-phenylethyl)-6,7-dihydro-5H-pyrazolo[4,3-e][1,4]diazepin-6-yl]methyl isoquinoline-5-carboxylate has a molecular weight of 531.62 g/mol, XLogP of 4.65, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R)-4-benzyl-8-oxo-2-(2-phenylethyl)-6,7-dihydro-5H-pyrazolo[4,3-e][1,4]diazepin-6-yl]methyl isoquinoline-5-carboxylate is sourced from PubChem (CID 45486077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).