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

C36H33N5O3 — CID 45486092

IUPAC[(6R)-4-(naphthalen-1-ylmethyl)-8-oxo-2-(2-phenylethyl)-6,7-dihydro-5H-pyrazolo[4,3-e][1,4]diazepin-6-yl]methyl 1-methylindole-3-carboxylate
SMILESCn1cc(C(=O)OC[C@H]2CN(Cc3cccc4ccccc34)c3cn(CCc4ccccc4)nc3C(=O)N2)c2ccccc21
InChIInChI=1S/C36H33N5O3/c1-39-22-31(30-16-7-8-17-32(30)39)36(43)44-24-28-21-40(20-27-14-9-13-26-12-5-6-15-29(26)27)33-23-41(38-34(33)35(42)37-28)19-18-25-10-3-2-4-11-25/h2-17,22-23,28H,18-21,24H2,1H3,(H,37,42)/t28-/m1/s1
InChIKeyLZHPVBUIRSZFDN-MUUNZHRXSA-N
MW583.69 g/mol
LogP5.75
Rot. Bonds8

About [(6R)-4-(naphthalen-1-ylmethyl)-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-(naphthalen-1-ylmethyl)-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 45486092) has the molecular formula C36H33N5O3 and a molecular weight of 583.69 g/mol. Its IUPAC name is [(6R)-4-(naphthalen-1-ylmethyl)-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-(naphthalen-1-ylmethyl)-8-oxo-2-(2-phenylethyl)-6,7-dihydro-5H-pyrazolo[4,3-e][1,4]diazepin-6-yl]methyl 1-methylindole-3-carboxylate
PubChem CID45486092
Molecular FormulaC36H33N5O3
Molecular Weight583.69 g/mol
Exact Mass583.26
IUPAC Name[(6R)-4-(naphthalen-1-ylmethyl)-8-oxo-2-(2-phenylethyl)-6,7-dihydro-5H-pyrazolo[4,3-e][1,4]diazepin-6-yl]methyl 1-methylindole-3-carboxylate
SMILESCn1cc(C(=O)OC[C@H]2CN(Cc3cccc4ccccc34)c3cn(CCc4ccccc4)nc3C(=O)N2)c2ccccc21
InChIInChI=1S/C36H33N5O3/c1-39-22-31(30-16-7-8-17-32(30)39)36(43)44-24-28-21-40(20-27-14-9-13-26-12-5-6-15-29(26)27)33-23-41(38-34(33)35(42)37-28)19-18-25-10-3-2-4-11-25/h2-17,22-23,28H,18-21,24H2,1H3,(H,37,42)/t28-/m1/s1
InChIKeyLZHPVBUIRSZFDN-MUUNZHRXSA-N
XLogP5.75
TPSA81.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.69
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(6R)-4-(naphthalen-1-ylmethyl)-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-(naphthalen-1-ylmethyl)-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-(naphthalen-1-ylmethyl)-8-oxo-2-(2-phenylethyl)-6,7-dihydro-5H-pyrazolo[4,3-e][1,4]diazepin-6-yl]methyl 1-methylindole-3-carboxylate (CID 45486092) is [(6R)-4-(naphthalen-1-ylmethyl)-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-(naphthalen-1-ylmethyl)-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-(naphthalen-1-ylmethyl)-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(C(=O)OC[C@H]2CN(Cc3cccc4ccccc34)c3cn(CCc4ccccc4)nc3C(=O)N2)c2ccccc21.
What is the InChIKey of [(6R)-4-(naphthalen-1-ylmethyl)-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 LZHPVBUIRSZFDN-MUUNZHRXSA-N. The full InChI is InChI=1S/C36H33N5O3/c1-39-22-31(30-16-7-8-17-32(30)39)36(43)44-24-28-21-40(20-27-14-9-13-26-12-5-6-15-29(26)27)33-23-41(38-34(33)35(42)37-28)19-18-25-10-3-2-4-11-25/h2-17,22-23,28H,18-21,24H2,1H3,(H,37,42)/t28-/m1/s1.
What are the key properties of [(6R)-4-(naphthalen-1-ylmethyl)-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-(naphthalen-1-ylmethyl)-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 583.69 g/mol, XLogP of 5.75, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R)-4-(naphthalen-1-ylmethyl)-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 45486092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).