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

C25H23N5O3 — CID 45486014

IUPAC[(6R)-8-oxo-2-(2-phenylethyl)-4,5,6,7-tetrahydropyrazolo[4,3-e][1,4]diazepin-6-yl]methyl isoquinoline-5-carboxylate
SMILESO=C1N[C@@H](COC(=O)c2cccc3cnccc23)CNc2cn(CCc3ccccc3)nc21
InChIInChI=1S/C25H23N5O3/c31-24-23-22(15-30(29-23)12-10-17-5-2-1-3-6-17)27-14-19(28-24)16-33-25(32)21-8-4-7-18-13-26-11-9-20(18)21/h1-9,11,13,15,19,27H,10,12,14,16H2,(H,28,31)/t19-/m1/s1
InChIKeyGNQLTIMVDQALEW-LJQANCHMSA-N
MW441.49 g/mol
LogP3.05
Rot. Bonds6

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

[(6R)-8-oxo-2-(2-phenylethyl)-4,5,6,7-tetrahydropyrazolo[4,3-e][1,4]diazepin-6-yl]methyl isoquinoline-5-carboxylate (PubChem CID 45486014) has the molecular formula C25H23N5O3 and a molecular weight of 441.49 g/mol. Its IUPAC name is [(6R)-8-oxo-2-(2-phenylethyl)-4,5,6,7-tetrahydropyrazolo[4,3-e][1,4]diazepin-6-yl]methyl isoquinoline-5-carboxylate.

Molecular Properties

Compound Name[(6R)-8-oxo-2-(2-phenylethyl)-4,5,6,7-tetrahydropyrazolo[4,3-e][1,4]diazepin-6-yl]methyl isoquinoline-5-carboxylate
PubChem CID45486014
Molecular FormulaC25H23N5O3
Molecular Weight441.49 g/mol
Exact Mass441.18
IUPAC Name[(6R)-8-oxo-2-(2-phenylethyl)-4,5,6,7-tetrahydropyrazolo[4,3-e][1,4]diazepin-6-yl]methyl isoquinoline-5-carboxylate
SMILESO=C1N[C@@H](COC(=O)c2cccc3cnccc23)CNc2cn(CCc3ccccc3)nc21
InChIInChI=1S/C25H23N5O3/c31-24-23-22(15-30(29-23)12-10-17-5-2-1-3-6-17)27-14-19(28-24)16-33-25(32)21-8-4-7-18-13-26-11-9-20(18)21/h1-9,11,13,15,19,27H,10,12,14,16H2,(H,28,31)/t19-/m1/s1
InChIKeyGNQLTIMVDQALEW-LJQANCHMSA-N
XLogP3.05
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(6R)-8-oxo-2-(2-phenylethyl)-4,5,6,7-tetrahydropyrazolo[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)-8-oxo-2-(2-phenylethyl)-4,5,6,7-tetrahydropyrazolo[4,3-e][1,4]diazepin-6-yl]methyl isoquinoline-5-carboxylate?
The IUPAC name of [(6R)-8-oxo-2-(2-phenylethyl)-4,5,6,7-tetrahydropyrazolo[4,3-e][1,4]diazepin-6-yl]methyl isoquinoline-5-carboxylate (CID 45486014) is [(6R)-8-oxo-2-(2-phenylethyl)-4,5,6,7-tetrahydropyrazolo[4,3-e][1,4]diazepin-6-yl]methyl isoquinoline-5-carboxylate.
What is the SMILES notation for [(6R)-8-oxo-2-(2-phenylethyl)-4,5,6,7-tetrahydropyrazolo[4,3-e][1,4]diazepin-6-yl]methyl isoquinoline-5-carboxylate?
The canonical SMILES for [(6R)-8-oxo-2-(2-phenylethyl)-4,5,6,7-tetrahydropyrazolo[4,3-e][1,4]diazepin-6-yl]methyl isoquinoline-5-carboxylate is O=C1N[C@@H](COC(=O)c2cccc3cnccc23)CNc2cn(CCc3ccccc3)nc21.
What is the InChIKey of [(6R)-8-oxo-2-(2-phenylethyl)-4,5,6,7-tetrahydropyrazolo[4,3-e][1,4]diazepin-6-yl]methyl isoquinoline-5-carboxylate?
The InChIKey is GNQLTIMVDQALEW-LJQANCHMSA-N. The full InChI is InChI=1S/C25H23N5O3/c31-24-23-22(15-30(29-23)12-10-17-5-2-1-3-6-17)27-14-19(28-24)16-33-25(32)21-8-4-7-18-13-26-11-9-20(18)21/h1-9,11,13,15,19,27H,10,12,14,16H2,(H,28,31)/t19-/m1/s1.
What are the key properties of [(6R)-8-oxo-2-(2-phenylethyl)-4,5,6,7-tetrahydropyrazolo[4,3-e][1,4]diazepin-6-yl]methyl isoquinoline-5-carboxylate?
[(6R)-8-oxo-2-(2-phenylethyl)-4,5,6,7-tetrahydropyrazolo[4,3-e][1,4]diazepin-6-yl]methyl isoquinoline-5-carboxylate has a molecular weight of 441.49 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R)-8-oxo-2-(2-phenylethyl)-4,5,6,7-tetrahydropyrazolo[4,3-e][1,4]diazepin-6-yl]methyl isoquinoline-5-carboxylate is sourced from PubChem (CID 45486014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).