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

C25H31N3O4 — CID 121379806

IUPACditert-butyl 8-[(E)-prop-1-enyl]-5H-pyrido[3,2-c][1,5]benzodiazepine-6,11-dicarboxylate
SMILESC/C=C/c1ccc2c(c1)N(C(=O)OC(C)(C)C)Cc1cccnc1N2C(=O)OC(C)(C)C
InChIInChI=1S/C25H31N3O4/c1-8-10-17-12-13-19-20(15-17)27(22(29)31-24(2,3)4)16-18-11-9-14-26-21(18)28(19)23(30)32-25(5,6)7/h8-15H,16H2,1-7H3/b10-8+
InChIKeyOHNFEWCUIHNWQA-CSKARUKUSA-N
MW437.54 g/mol
LogP6.44
Rot. Bonds1

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

ditert-butyl 8-[(E)-prop-1-enyl]-5H-pyrido[3,2-c][1,5]benzodiazepine-6,11-dicarboxylate (PubChem CID 121379806) has the molecular formula C25H31N3O4 and a molecular weight of 437.54 g/mol. Its IUPAC name is ditert-butyl 8-[(E)-prop-1-enyl]-5H-pyrido[3,2-c][1,5]benzodiazepine-6,11-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 8-[(E)-prop-1-enyl]-5H-pyrido[3,2-c][1,5]benzodiazepine-6,11-dicarboxylate
PubChem CID121379806
Molecular FormulaC25H31N3O4
Molecular Weight437.54 g/mol
Exact Mass437.23
IUPAC Nameditert-butyl 8-[(E)-prop-1-enyl]-5H-pyrido[3,2-c][1,5]benzodiazepine-6,11-dicarboxylate
SMILESC/C=C/c1ccc2c(c1)N(C(=O)OC(C)(C)C)Cc1cccnc1N2C(=O)OC(C)(C)C
InChIInChI=1S/C25H31N3O4/c1-8-10-17-12-13-19-20(15-17)27(22(29)31-24(2,3)4)16-18-11-9-14-26-21(18)28(19)23(30)32-25(5,6)7/h8-15H,16H2,1-7H3/b10-8+
InChIKeyOHNFEWCUIHNWQA-CSKARUKUSA-N
XLogP6.44
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.54
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 8-[(E)-prop-1-enyl]-5H-pyrido[3,2-c][1,5]benzodiazepine-6,11-dicarboxylate?
The IUPAC name of ditert-butyl 8-[(E)-prop-1-enyl]-5H-pyrido[3,2-c][1,5]benzodiazepine-6,11-dicarboxylate (CID 121379806) is ditert-butyl 8-[(E)-prop-1-enyl]-5H-pyrido[3,2-c][1,5]benzodiazepine-6,11-dicarboxylate.
What is the SMILES notation for ditert-butyl 8-[(E)-prop-1-enyl]-5H-pyrido[3,2-c][1,5]benzodiazepine-6,11-dicarboxylate?
The canonical SMILES for ditert-butyl 8-[(E)-prop-1-enyl]-5H-pyrido[3,2-c][1,5]benzodiazepine-6,11-dicarboxylate is C/C=C/c1ccc2c(c1)N(C(=O)OC(C)(C)C)Cc1cccnc1N2C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 8-[(E)-prop-1-enyl]-5H-pyrido[3,2-c][1,5]benzodiazepine-6,11-dicarboxylate?
The InChIKey is OHNFEWCUIHNWQA-CSKARUKUSA-N. The full InChI is InChI=1S/C25H31N3O4/c1-8-10-17-12-13-19-20(15-17)27(22(29)31-24(2,3)4)16-18-11-9-14-26-21(18)28(19)23(30)32-25(5,6)7/h8-15H,16H2,1-7H3/b10-8+.
What are the key properties of ditert-butyl 8-[(E)-prop-1-enyl]-5H-pyrido[3,2-c][1,5]benzodiazepine-6,11-dicarboxylate?
ditert-butyl 8-[(E)-prop-1-enyl]-5H-pyrido[3,2-c][1,5]benzodiazepine-6,11-dicarboxylate has a molecular weight of 437.54 g/mol, XLogP of 6.44, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 8-[(E)-prop-1-enyl]-5H-pyrido[3,2-c][1,5]benzodiazepine-6,11-dicarboxylate is sourced from PubChem (CID 121379806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).