[(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 isoquinoline-5-carboxylate

C35H32N6O3 — CID 45486082

IUPAC[(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 isoquinoline-5-carboxylate
SMILESCn1cc(CN2C[C@H](COC(=O)c3cccc4cnccc34)NC(=O)c3nn(CCc4ccccc4)cc32)c2ccccc21
InChIInChI=1S/C35H32N6O3/c1-39-19-26(29-11-5-6-13-31(29)39)20-40-21-27(23-44-35(43)30-12-7-10-25-18-36-16-14-28(25)30)37-34(42)33-32(40)22-41(38-33)17-15-24-8-3-2-4-9-24/h2-14,16,18-19,22,27H,15,17,20-21,23H2,1H3,(H,37,42)/t27-/m1/s1
InChIKeyHSPKXUQQBRZYLV-HHHXNRCGSA-N
MW584.68 g/mol
LogP5.14
Rot. Bonds8

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 isoquinoline-5-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 isoquinoline-5-carboxylate (PubChem CID 45486082) has the molecular formula C35H32N6O3 and a molecular weight of 584.68 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 isoquinoline-5-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 isoquinoline-5-carboxylate
PubChem CID45486082
Molecular FormulaC35H32N6O3
Molecular Weight584.68 g/mol
Exact Mass584.25
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 isoquinoline-5-carboxylate
SMILESCn1cc(CN2C[C@H](COC(=O)c3cccc4cnccc34)NC(=O)c3nn(CCc4ccccc4)cc32)c2ccccc21
InChIInChI=1S/C35H32N6O3/c1-39-19-26(29-11-5-6-13-31(29)39)20-40-21-27(23-44-35(43)30-12-7-10-25-18-36-16-14-28(25)30)37-34(42)33-32(40)22-41(38-33)17-15-24-8-3-2-4-9-24/h2-14,16,18-19,22,27H,15,17,20-21,23H2,1H3,(H,37,42)/t27-/m1/s1
InChIKeyHSPKXUQQBRZYLV-HHHXNRCGSA-N
XLogP5.14
TPSA94.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.68
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(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 isoquinoline-5-carboxylate with MolForge

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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 isoquinoline-5-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 isoquinoline-5-carboxylate (CID 45486082) 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 isoquinoline-5-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 isoquinoline-5-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 isoquinoline-5-carboxylate is Cn1cc(CN2C[C@H](COC(=O)c3cccc4cnccc34)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 isoquinoline-5-carboxylate?
The InChIKey is HSPKXUQQBRZYLV-HHHXNRCGSA-N. The full InChI is InChI=1S/C35H32N6O3/c1-39-19-26(29-11-5-6-13-31(29)39)20-40-21-27(23-44-35(43)30-12-7-10-25-18-36-16-14-28(25)30)37-34(42)33-32(40)22-41(38-33)17-15-24-8-3-2-4-9-24/h2-14,16,18-19,22,27H,15,17,20-21,23H2,1H3,(H,37,42)/t27-/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 isoquinoline-5-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 isoquinoline-5-carboxylate has a molecular weight of 584.68 g/mol, XLogP of 5.14, 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 isoquinoline-5-carboxylate is sourced from PubChem (CID 45486082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).