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

C35H34N6O3 — CID 45486091

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

[(6R)-4-[(1-methylindol-3-yl)methyl]-8-oxo-2-(2-phenylethyl)-6,7-dihydro-5H-pyrazolo[4,3-e][1,4]diazepin-6-yl]methyl 1-methylindole-3-carboxylate (PubChem CID 45486091) has the molecular formula C35H34N6O3 and a molecular weight of 586.70 g/mol. Its IUPAC name is [(6R)-4-[(1-methylindol-3-yl)methyl]-8-oxo-2-(2-phenylethyl)-6,7-dihydro-5H-pyrazolo[4,3-e][1,4]diazepin-6-yl]methyl 1-methylindole-3-carboxylate.

Molecular Properties

• Compound Name: [(6R)-4-[(1-methylindol-3-yl)methyl]-8-oxo-2-(2-phenylethyl)-6,7-dihydro-5H-pyrazolo[4,3-e][1,4]diazepin-6-yl]methyl 1-methylindole-3-carboxylate
• PubChem CID: 45486091
• Molecular Formula: C35H34N6O3
• Molecular Weight: 586.70 g/mol
• Exact Mass: 586.27
• IUPAC Name: [(6R)-4-[(1-methylindol-3-yl)methyl]-8-oxo-2-(2-phenylethyl)-6,7-dihydro-5H-pyrazolo[4,3-e][1,4]diazepin-6-yl]methyl 1-methylindole-3-carboxylate
• SMILES: Cn1cc(CN2C[C@H](COC(=O)c3cn(C)c4ccccc34)NC(=O)c3nn(CCc4ccccc4)cc32)c2ccccc21
• InChI: InChI=1S/C35H34N6O3/c1-38-18-25(27-12-6-8-14-30(27)38)19-40-20-26(23-44-35(43)29-21-39(2)31-15-9-7-13-28(29)31)36-34(42)33-32(40)22-41(37-33)17-16-24-10-4-3-5-11-24/h3-15,18,21-22,26H,16-17,19-20,23H2,1-2H3,(H,36,42)/t26-/m1/s1
• InChIKey: BVRFZEYZVLZWLD-AREMUKBSSA-N
• XLogP: 5.08
• TPSA: 86.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.70
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(6R)-4-[(1-methylindol-3-yl)methyl]-8-oxo-2-(2-phenylethyl)-6,7-dihydro-5H-pyrazolo[4,3-e][1,4]diazepin-6-yl]methyl 1-methylindole-3-carboxylate?

The IUPAC name of [(6R)-4-[(1-methylindol-3-yl)methyl]-8-oxo-2-(2-phenylethyl)-6,7-dihydro-5H-pyrazolo[4,3-e][1,4]diazepin-6-yl]methyl 1-methylindole-3-carboxylate (CID 45486091) is [(6R)-4-[(1-methylindol-3-yl)methyl]-8-oxo-2-(2-phenylethyl)-6,7-dihydro-5H-pyrazolo[4,3-e][1,4]diazepin-6-yl]methyl 1-methylindole-3-carboxylate.

What is the SMILES notation for [(6R)-4-[(1-methylindol-3-yl)methyl]-8-oxo-2-(2-phenylethyl)-6,7-dihydro-5H-pyrazolo[4,3-e][1,4]diazepin-6-yl]methyl 1-methylindole-3-carboxylate?

The canonical SMILES for [(6R)-4-[(1-methylindol-3-yl)methyl]-8-oxo-2-(2-phenylethyl)-6,7-dihydro-5H-pyrazolo[4,3-e][1,4]diazepin-6-yl]methyl 1-methylindole-3-carboxylate is Cn1cc(CN2C[C@H](COC(=O)c3cn(C)c4ccccc34)NC(=O)c3nn(CCc4ccccc4)cc32)c2ccccc21.

What is the InChIKey of [(6R)-4-[(1-methylindol-3-yl)methyl]-8-oxo-2-(2-phenylethyl)-6,7-dihydro-5H-pyrazolo[4,3-e][1,4]diazepin-6-yl]methyl 1-methylindole-3-carboxylate?

The InChIKey is BVRFZEYZVLZWLD-AREMUKBSSA-N. The full InChI is InChI=1S/C35H34N6O3/c1-38-18-25(27-12-6-8-14-30(27)38)19-40-20-26(23-44-35(43)29-21-39(2)31-15-9-7-13-28(29)31)36-34(42)33-32(40)22-41(37-33)17-16-24-10-4-3-5-11-24/h3-15,18,21-22,26H,16-17,19-20,23H2,1-2H3,(H,36,42)/t26-/m1/s1.

What are the key properties of [(6R)-4-[(1-methylindol-3-yl)methyl]-8-oxo-2-(2-phenylethyl)-6,7-dihydro-5H-pyrazolo[4,3-e][1,4]diazepin-6-yl]methyl 1-methylindole-3-carboxylate?

[(6R)-4-[(1-methylindol-3-yl)methyl]-8-oxo-2-(2-phenylethyl)-6,7-dihydro-5H-pyrazolo[4,3-e][1,4]diazepin-6-yl]methyl 1-methylindole-3-carboxylate has a molecular weight of 586.70 g/mol, XLogP of 5.08, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(6R)-4-[(1-methylindol-3-yl)methyl]-8-oxo-2-(2-phenylethyl)-6,7-dihydro-5H-pyrazolo[4,3-e][1,4]diazepin-6-yl]methyl 1-methylindole-3-carboxylate is sourced from PubChem (CID 45486091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).