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

C26H33N3O5 — CID 121379649

IUPACditert-butyl 8-(oxolan-3-yl)-5H-pyrido[3,2-c][1,5]benzodiazepine-6,11-dicarboxylate
SMILESCC(C)(C)OC(=O)N1Cc2cccnc2N(C(=O)OC(C)(C)C)c2ccc(C3CCOC3)cc21
InChIInChI=1S/C26H33N3O5/c1-25(2,3)33-23(30)28-15-18-8-7-12-27-22(18)29(24(31)34-26(4,5)6)20-10-9-17(14-21(20)28)19-11-13-32-16-19/h7-10,12,14,19H,11,13,15-16H2,1-6H3
InChIKeyQCIJVMKMSAZFGW-UHFFFAOYSA-N
MW467.57 g/mol
LogP5.91
Rot. Bonds1

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

ditert-butyl 8-(oxolan-3-yl)-5H-pyrido[3,2-c][1,5]benzodiazepine-6,11-dicarboxylate (PubChem CID 121379649) has the molecular formula C26H33N3O5 and a molecular weight of 467.57 g/mol. Its IUPAC name is ditert-butyl 8-(oxolan-3-yl)-5H-pyrido[3,2-c][1,5]benzodiazepine-6,11-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 8-(oxolan-3-yl)-5H-pyrido[3,2-c][1,5]benzodiazepine-6,11-dicarboxylate
PubChem CID121379649
Molecular FormulaC26H33N3O5
Molecular Weight467.57 g/mol
Exact Mass467.24
IUPAC Nameditert-butyl 8-(oxolan-3-yl)-5H-pyrido[3,2-c][1,5]benzodiazepine-6,11-dicarboxylate
SMILESCC(C)(C)OC(=O)N1Cc2cccnc2N(C(=O)OC(C)(C)C)c2ccc(C3CCOC3)cc21
InChIInChI=1S/C26H33N3O5/c1-25(2,3)33-23(30)28-15-18-8-7-12-27-22(18)29(24(31)34-26(4,5)6)20-10-9-17(14-21(20)28)19-11-13-32-16-19/h7-10,12,14,19H,11,13,15-16H2,1-6H3
InChIKeyQCIJVMKMSAZFGW-UHFFFAOYSA-N
XLogP5.91
TPSA81.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.57
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ditert-butyl 8-(oxolan-3-yl)-5H-pyrido[3,2-c][1,5]benzodiazepine-6,11-dicarboxylate with MolForge

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Related Compounds

ditert-butyl 8-formyl-5H-pyrido[3,2-c][1,5]benzodiazepine-6,11-dicarboxylate
CID 121379762
ditert-butyl 8-[(E)-prop-1-enyl]-5H-pyrido[3,2-c][1,5]benzodiazepine-6,11-dicarboxylate
CID 121379806
ditert-butyl 8-(1-hydroxy-2-nitropropyl)-5H-pyrido[3,2-c][1,5]benzodiazepine-6,11-dicarboxylate
CID 121383239
tert-butyl 6-(oxetan-3-yl)-2,3-dihydroindole-1-carboxylate
CID 170628662
tert-butyl 9-[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]-4-morpholin-4-yl-5H-pyrido[3,2-c][1,5]benzoxazepine-11-carboxylate
CID 165115112
tert-butyl 3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
CID 11831362
tert-butyl 8-(1,4-dioxan-2-yl)-3-fluoro-5,6-dihydropyrido[3,2-c][1,5]benzodiazepine-11-carboxylate
CID 129080716
tert-butyl 9-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-thiomorpholin-4-yl-5H-pyrido[3,2-c][1,5]benzoxazepine-11-carboxylate
CID 165115247
cyclohexyl-[8-[(3S)-oxan-3-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]methanone
CID 145094657
[8-(oxan-4-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone
CID 121379763
tert-butyl 4-amino-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
CID 130140958
2-methyl-2-[3-(oxolan-3-yl)phenyl]propanoic acid
CID 84796946

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 8-(oxolan-3-yl)-5H-pyrido[3,2-c][1,5]benzodiazepine-6,11-dicarboxylate?
The IUPAC name of ditert-butyl 8-(oxolan-3-yl)-5H-pyrido[3,2-c][1,5]benzodiazepine-6,11-dicarboxylate (CID 121379649) is ditert-butyl 8-(oxolan-3-yl)-5H-pyrido[3,2-c][1,5]benzodiazepine-6,11-dicarboxylate.
What is the SMILES notation for ditert-butyl 8-(oxolan-3-yl)-5H-pyrido[3,2-c][1,5]benzodiazepine-6,11-dicarboxylate?
The canonical SMILES for ditert-butyl 8-(oxolan-3-yl)-5H-pyrido[3,2-c][1,5]benzodiazepine-6,11-dicarboxylate is CC(C)(C)OC(=O)N1Cc2cccnc2N(C(=O)OC(C)(C)C)c2ccc(C3CCOC3)cc21.
What is the InChIKey of ditert-butyl 8-(oxolan-3-yl)-5H-pyrido[3,2-c][1,5]benzodiazepine-6,11-dicarboxylate?
The InChIKey is QCIJVMKMSAZFGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O5/c1-25(2,3)33-23(30)28-15-18-8-7-12-27-22(18)29(24(31)34-26(4,5)6)20-10-9-17(14-21(20)28)19-11-13-32-16-19/h7-10,12,14,19H,11,13,15-16H2,1-6H3.
What are the key properties of ditert-butyl 8-(oxolan-3-yl)-5H-pyrido[3,2-c][1,5]benzodiazepine-6,11-dicarboxylate?
ditert-butyl 8-(oxolan-3-yl)-5H-pyrido[3,2-c][1,5]benzodiazepine-6,11-dicarboxylate has a molecular weight of 467.57 g/mol, XLogP of 5.91, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 8-(oxolan-3-yl)-5H-pyrido[3,2-c][1,5]benzodiazepine-6,11-dicarboxylate is sourced from PubChem (CID 121379649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).