[(6R)-4-[(4-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 45486086

IUPAC[(6R)-4-[(4-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
SMILESCc1ccc(CN2C[C@H](COC(=O)c3cn(C)c4ccccc34)NC(=O)c3nn(CCc4ccccc4)cc32)cc1
InChIInChI=1S/C33H33N5O3/c1-23-12-14-25(15-13-23)18-37-19-26(22-41-33(40)28-20-36(2)29-11-7-6-10-27(28)29)34-32(39)31-30(37)21-38(35-31)17-16-24-8-4-3-5-9-24/h3-15,20-21,26H,16-19,22H2,1-2H3,(H,34,39)/t26-/m1/s1
InChIKeyWCVBQRGVBIDZMX-AREMUKBSSA-N
MW547.66 g/mol
LogP4.90
Rot. Bonds8

About [(6R)-4-[(4-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-[(4-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 45486086) has the molecular formula C33H33N5O3 and a molecular weight of 547.66 g/mol. Its IUPAC name is [(6R)-4-[(4-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-[(4-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 CID45486086
Molecular FormulaC33H33N5O3
Molecular Weight547.66 g/mol
Exact Mass547.26
IUPAC Name[(6R)-4-[(4-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
SMILESCc1ccc(CN2C[C@H](COC(=O)c3cn(C)c4ccccc34)NC(=O)c3nn(CCc4ccccc4)cc32)cc1
InChIInChI=1S/C33H33N5O3/c1-23-12-14-25(15-13-23)18-37-19-26(22-41-33(40)28-20-36(2)29-11-7-6-10-27(28)29)34-32(39)31-30(37)21-38(35-31)17-16-24-8-4-3-5-9-24/h3-15,20-21,26H,16-19,22H2,1-2H3,(H,34,39)/t26-/m1/s1
InChIKeyWCVBQRGVBIDZMX-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-[(4-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-[(4-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-[(4-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 45486086) is [(6R)-4-[(4-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-[(4-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-[(4-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 Cc1ccc(CN2C[C@H](COC(=O)c3cn(C)c4ccccc34)NC(=O)c3nn(CCc4ccccc4)cc32)cc1.
What is the InChIKey of [(6R)-4-[(4-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 WCVBQRGVBIDZMX-AREMUKBSSA-N. The full InChI is InChI=1S/C33H33N5O3/c1-23-12-14-25(15-13-23)18-37-19-26(22-41-33(40)28-20-36(2)29-11-7-6-10-27(28)29)34-32(39)31-30(37)21-38(35-31)17-16-24-8-4-3-5-9-24/h3-15,20-21,26H,16-19,22H2,1-2H3,(H,34,39)/t26-/m1/s1.
What are the key properties of [(6R)-4-[(4-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-[(4-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-[(4-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 45486086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).