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

C33H33N5O3 — CID 45486089

IUPAC[(6R)-4-[(2-methylphenyl)methyl]-8-oxo-2-(2-phenylethyl)-6,7-dihydro-5H-pyrazolo[4,3-e][1,4]diazepin-6-yl]methyl 1-methylindole-3-carboxylate
SMILESCc1ccccc1CN1C[C@H](COC(=O)c2cn(C)c3ccccc23)NC(=O)c2nn(CCc3ccccc3)cc21
InChIInChI=1S/C33H33N5O3/c1-23-10-6-7-13-25(23)18-37-19-26(22-41-33(40)28-20-36(2)29-15-9-8-14-27(28)29)34-32(39)31-30(37)21-38(35-31)17-16-24-11-4-3-5-12-24/h3-15,20-21,26H,16-19,22H2,1-2H3,(H,34,39)/t26-/m1/s1
InChIKeyNZZMJXPGNXEYHM-AREMUKBSSA-N
MW547.66 g/mol
LogP4.90
Rot. Bonds8

About [(6R)-4-[(2-methylphenyl)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-[(2-methylphenyl)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 45486089) has the molecular formula C33H33N5O3 and a molecular weight of 547.66 g/mol. Its IUPAC name is [(6R)-4-[(2-methylphenyl)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-[(2-methylphenyl)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 CID45486089
Molecular FormulaC33H33N5O3
Molecular Weight547.66 g/mol
Exact Mass547.26
IUPAC Name[(6R)-4-[(2-methylphenyl)methyl]-8-oxo-2-(2-phenylethyl)-6,7-dihydro-5H-pyrazolo[4,3-e][1,4]diazepin-6-yl]methyl 1-methylindole-3-carboxylate
SMILESCc1ccccc1CN1C[C@H](COC(=O)c2cn(C)c3ccccc23)NC(=O)c2nn(CCc3ccccc3)cc21
InChIInChI=1S/C33H33N5O3/c1-23-10-6-7-13-25(23)18-37-19-26(22-41-33(40)28-20-36(2)29-15-9-8-14-27(28)29)34-32(39)31-30(37)21-38(35-31)17-16-24-11-4-3-5-12-24/h3-15,20-21,26H,16-19,22H2,1-2H3,(H,34,39)/t26-/m1/s1
InChIKeyNZZMJXPGNXEYHM-AREMUKBSSA-N
XLogP4.90
TPSA81.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.66
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of [(6R)-4-[(2-methylphenyl)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-[(2-methylphenyl)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 45486089) is [(6R)-4-[(2-methylphenyl)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-[(2-methylphenyl)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-[(2-methylphenyl)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 Cc1ccccc1CN1C[C@H](COC(=O)c2cn(C)c3ccccc23)NC(=O)c2nn(CCc3ccccc3)cc21.
What is the InChIKey of [(6R)-4-[(2-methylphenyl)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 NZZMJXPGNXEYHM-AREMUKBSSA-N. The full InChI is InChI=1S/C33H33N5O3/c1-23-10-6-7-13-25(23)18-37-19-26(22-41-33(40)28-20-36(2)29-15-9-8-14-27(28)29)34-32(39)31-30(37)21-38(35-31)17-16-24-11-4-3-5-12-24/h3-15,20-21,26H,16-19,22H2,1-2H3,(H,34,39)/t26-/m1/s1.
What are the key properties of [(6R)-4-[(2-methylphenyl)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-[(2-methylphenyl)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 547.66 g/mol, XLogP of 4.90, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R)-4-[(2-methylphenyl)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 45486089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).