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

C32H30N6O5 — CID 45486088

IUPAC[(6R)-4-[(4-nitrophenyl)methyl]-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(Cc3ccc([N+](=O)[O-])cc3)c3cn(CCc4ccccc4)nc3C(=O)N2)c2ccccc21
InChIInChI=1S/C32H30N6O5/c1-35-19-27(26-9-5-6-10-28(26)35)32(40)43-21-24-18-36(17-23-11-13-25(14-12-23)38(41)42)29-20-37(34-30(29)31(39)33-24)16-15-22-7-3-2-4-8-22/h2-14,19-20,24H,15-18,21H2,1H3,(H,33,39)/t24-/m1/s1
InChIKeyRBGNXJHKDGUQME-XMMPIXPASA-N
MW578.63 g/mol
LogP4.50
Rot. Bonds9

About [(6R)-4-[(4-nitrophenyl)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-nitrophenyl)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 45486088) has the molecular formula C32H30N6O5 and a molecular weight of 578.63 g/mol. Its IUPAC name is [(6R)-4-[(4-nitrophenyl)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-nitrophenyl)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 CID45486088
Molecular FormulaC32H30N6O5
Molecular Weight578.63 g/mol
Exact Mass578.23
IUPAC Name[(6R)-4-[(4-nitrophenyl)methyl]-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(Cc3ccc([N+](=O)[O-])cc3)c3cn(CCc4ccccc4)nc3C(=O)N2)c2ccccc21
InChIInChI=1S/C32H30N6O5/c1-35-19-27(26-9-5-6-10-28(26)35)32(40)43-21-24-18-36(17-23-11-13-25(14-12-23)38(41)42)29-20-37(34-30(29)31(39)33-24)16-15-22-7-3-2-4-8-22/h2-14,19-20,24H,15-18,21H2,1H3,(H,33,39)/t24-/m1/s1
InChIKeyRBGNXJHKDGUQME-XMMPIXPASA-N
XLogP4.50
TPSA124.53 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.63
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(6R)-4-[(4-nitrophenyl)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-nitrophenyl)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 45486088) is [(6R)-4-[(4-nitrophenyl)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-nitrophenyl)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-nitrophenyl)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 Cn1cc(C(=O)OC[C@H]2CN(Cc3ccc([N+](=O)[O-])cc3)c3cn(CCc4ccccc4)nc3C(=O)N2)c2ccccc21.
What is the InChIKey of [(6R)-4-[(4-nitrophenyl)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 RBGNXJHKDGUQME-XMMPIXPASA-N. The full InChI is InChI=1S/C32H30N6O5/c1-35-19-27(26-9-5-6-10-28(26)35)32(40)43-21-24-18-36(17-23-11-13-25(14-12-23)38(41)42)29-20-37(34-30(29)31(39)33-24)16-15-22-7-3-2-4-8-22/h2-14,19-20,24H,15-18,21H2,1H3,(H,33,39)/t24-/m1/s1.
What are the key properties of [(6R)-4-[(4-nitrophenyl)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-nitrophenyl)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 578.63 g/mol, XLogP of 4.50, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R)-4-[(4-nitrophenyl)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 45486088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).