ditert-butyl 8-(1-hydroxy-2-nitropropyl)-5H-pyrido[3,2-c][1,5]benzodiazepine-6,11-dicarboxylate

C25H32N4O7 — CID 121383239

IUPACditert-butyl 8-(1-hydroxy-2-nitropropyl)-5H-pyrido[3,2-c][1,5]benzodiazepine-6,11-dicarboxylate
SMILESCC(C(O)c1ccc2c(c1)N(C(=O)OC(C)(C)C)Cc1cccnc1N2C(=O)OC(C)(C)C)[N+](=O)[O-]
InChIInChI=1S/C25H32N4O7/c1-15(29(33)34)20(30)16-10-11-18-19(13-16)27(22(31)35-24(2,3)4)14-17-9-8-12-26-21(17)28(18)23(32)36-25(5,6)7/h8-13,15,20,30H,14H2,1-7H3
InChIKeySYLAYURRCRGXBI-UHFFFAOYSA-N
MW500.55 g/mol
LogP5.11
Rot. Bonds3

About ditert-butyl 8-(1-hydroxy-2-nitropropyl)-5H-pyrido[3,2-c][1,5]benzodiazepine-6,11-dicarboxylate

ditert-butyl 8-(1-hydroxy-2-nitropropyl)-5H-pyrido[3,2-c][1,5]benzodiazepine-6,11-dicarboxylate (PubChem CID 121383239) has the molecular formula C25H32N4O7 and a molecular weight of 500.55 g/mol. Its IUPAC name is ditert-butyl 8-(1-hydroxy-2-nitropropyl)-5H-pyrido[3,2-c][1,5]benzodiazepine-6,11-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 8-(1-hydroxy-2-nitropropyl)-5H-pyrido[3,2-c][1,5]benzodiazepine-6,11-dicarboxylate
PubChem CID121383239
Molecular FormulaC25H32N4O7
Molecular Weight500.55 g/mol
Exact Mass500.23
IUPAC Nameditert-butyl 8-(1-hydroxy-2-nitropropyl)-5H-pyrido[3,2-c][1,5]benzodiazepine-6,11-dicarboxylate
SMILESCC(C(O)c1ccc2c(c1)N(C(=O)OC(C)(C)C)Cc1cccnc1N2C(=O)OC(C)(C)C)[N+](=O)[O-]
InChIInChI=1S/C25H32N4O7/c1-15(29(33)34)20(30)16-10-11-18-19(13-16)27(22(31)35-24(2,3)4)14-17-9-8-12-26-21(17)28(18)23(32)36-25(5,6)7/h8-13,15,20,30H,14H2,1-7H3
InChIKeySYLAYURRCRGXBI-UHFFFAOYSA-N
XLogP5.11
TPSA135.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.55
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 ditert-butyl 8-(1-hydroxy-2-nitropropyl)-5H-pyrido[3,2-c][1,5]benzodiazepine-6,11-dicarboxylate?
The IUPAC name of ditert-butyl 8-(1-hydroxy-2-nitropropyl)-5H-pyrido[3,2-c][1,5]benzodiazepine-6,11-dicarboxylate (CID 121383239) is ditert-butyl 8-(1-hydroxy-2-nitropropyl)-5H-pyrido[3,2-c][1,5]benzodiazepine-6,11-dicarboxylate.
What is the SMILES notation for ditert-butyl 8-(1-hydroxy-2-nitropropyl)-5H-pyrido[3,2-c][1,5]benzodiazepine-6,11-dicarboxylate?
The canonical SMILES for ditert-butyl 8-(1-hydroxy-2-nitropropyl)-5H-pyrido[3,2-c][1,5]benzodiazepine-6,11-dicarboxylate is CC(C(O)c1ccc2c(c1)N(C(=O)OC(C)(C)C)Cc1cccnc1N2C(=O)OC(C)(C)C)[N+](=O)[O-].
What is the InChIKey of ditert-butyl 8-(1-hydroxy-2-nitropropyl)-5H-pyrido[3,2-c][1,5]benzodiazepine-6,11-dicarboxylate?
The InChIKey is SYLAYURRCRGXBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O7/c1-15(29(33)34)20(30)16-10-11-18-19(13-16)27(22(31)35-24(2,3)4)14-17-9-8-12-26-21(17)28(18)23(32)36-25(5,6)7/h8-13,15,20,30H,14H2,1-7H3.
What are the key properties of ditert-butyl 8-(1-hydroxy-2-nitropropyl)-5H-pyrido[3,2-c][1,5]benzodiazepine-6,11-dicarboxylate?
ditert-butyl 8-(1-hydroxy-2-nitropropyl)-5H-pyrido[3,2-c][1,5]benzodiazepine-6,11-dicarboxylate has a molecular weight of 500.55 g/mol, XLogP of 5.11, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 8-(1-hydroxy-2-nitropropyl)-5H-pyrido[3,2-c][1,5]benzodiazepine-6,11-dicarboxylate is sourced from PubChem (CID 121383239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).