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

C33H31N5O3 — CID 45486080

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 isoquinoline-5-carboxylate
SMILESCc1ccc(CN2C[C@H](COC(=O)c3cccc4cnccc34)NC(=O)c3nn(CCc4ccccc4)cc32)cc1
InChIInChI=1S/C33H31N5O3/c1-23-10-12-25(13-11-23)19-37-20-27(22-41-33(40)29-9-5-8-26-18-34-16-14-28(26)29)35-32(39)31-30(37)21-38(36-31)17-15-24-6-3-2-4-7-24/h2-14,16,18,21,27H,15,17,19-20,22H2,1H3,(H,35,39)/t27-/m1/s1
InChIKeyZQALFDPTBOVJCB-HHHXNRCGSA-N
MW545.64 g/mol
LogP4.96
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 isoquinoline-5-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 isoquinoline-5-carboxylate (PubChem CID 45486080) has the molecular formula C33H31N5O3 and a molecular weight of 545.64 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 isoquinoline-5-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 isoquinoline-5-carboxylate
PubChem CID45486080
Molecular FormulaC33H31N5O3
Molecular Weight545.64 g/mol
Exact Mass545.24
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 isoquinoline-5-carboxylate
SMILESCc1ccc(CN2C[C@H](COC(=O)c3cccc4cnccc34)NC(=O)c3nn(CCc4ccccc4)cc32)cc1
InChIInChI=1S/C33H31N5O3/c1-23-10-12-25(13-11-23)19-37-20-27(22-41-33(40)29-9-5-8-26-18-34-16-14-28(26)29)35-32(39)31-30(37)21-38(36-31)17-15-24-6-3-2-4-7-24/h2-14,16,18,21,27H,15,17,19-20,22H2,1H3,(H,35,39)/t27-/m1/s1
InChIKeyZQALFDPTBOVJCB-HHHXNRCGSA-N
XLogP4.96
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.64
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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 isoquinoline-5-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 isoquinoline-5-carboxylate (CID 45486080) 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 isoquinoline-5-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 isoquinoline-5-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 isoquinoline-5-carboxylate is Cc1ccc(CN2C[C@H](COC(=O)c3cccc4cnccc34)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 isoquinoline-5-carboxylate?
The InChIKey is ZQALFDPTBOVJCB-HHHXNRCGSA-N. The full InChI is InChI=1S/C33H31N5O3/c1-23-10-12-25(13-11-23)19-37-20-27(22-41-33(40)29-9-5-8-26-18-34-16-14-28(26)29)35-32(39)31-30(37)21-38(36-31)17-15-24-6-3-2-4-7-24/h2-14,16,18,21,27H,15,17,19-20,22H2,1H3,(H,35,39)/t27-/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 isoquinoline-5-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 isoquinoline-5-carboxylate has a molecular weight of 545.64 g/mol, XLogP of 4.96, 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 isoquinoline-5-carboxylate is sourced from PubChem (CID 45486080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).