(3,5-dichlorocyclohexa-2,4-dien-1-yl)methyl 2-[1-(9-azabicyclo[3.3.1]nonan-9-yl)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate

C25H34Cl2N4O2 — CID 123632073

IUPAC(3,5-dichlorocyclohexa-2,4-dien-1-yl)methyl 2-[1-(9-azabicyclo[3.3.1]nonan-9-yl)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
SMILESCC(c1cc2n(n1)CCCN(C(=O)OCC1C=C(Cl)C=C(Cl)C1)C2)N1C2CCCC1CCC2
InChIInChI=1S/C25H34Cl2N4O2/c1-17(31-21-5-2-6-22(31)8-3-7-21)24-14-23-15-29(9-4-10-30(23)28-24)25(32)33-16-18-11-19(26)13-20(27)12-18/h11,13-14,17-18,21-22H,2-10,12,15-16H2,1H3
InChIKeyDYSJQMBEJGLEEI-UHFFFAOYSA-N
MW493.48 g/mol
LogP5.96
Rot. Bonds4

About (3,5-dichlorocyclohexa-2,4-dien-1-yl)methyl 2-[1-(9-azabicyclo[3.3.1]nonan-9-yl)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate

(3,5-dichlorocyclohexa-2,4-dien-1-yl)methyl 2-[1-(9-azabicyclo[3.3.1]nonan-9-yl)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (PubChem CID 123632073) has the molecular formula C25H34Cl2N4O2 and a molecular weight of 493.48 g/mol. Its IUPAC name is (3,5-dichlorocyclohexa-2,4-dien-1-yl)methyl 2-[1-(9-azabicyclo[3.3.1]nonan-9-yl)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate.

Molecular Properties

Compound Name(3,5-dichlorocyclohexa-2,4-dien-1-yl)methyl 2-[1-(9-azabicyclo[3.3.1]nonan-9-yl)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
PubChem CID123632073
Molecular FormulaC25H34Cl2N4O2
Molecular Weight493.48 g/mol
Exact Mass492.21
IUPAC Name(3,5-dichlorocyclohexa-2,4-dien-1-yl)methyl 2-[1-(9-azabicyclo[3.3.1]nonan-9-yl)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
SMILESCC(c1cc2n(n1)CCCN(C(=O)OCC1C=C(Cl)C=C(Cl)C1)C2)N1C2CCCC1CCC2
InChIInChI=1S/C25H34Cl2N4O2/c1-17(31-21-5-2-6-22(31)8-3-7-21)24-14-23-15-29(9-4-10-30(23)28-24)25(32)33-16-18-11-19(26)13-20(27)12-18/h11,13-14,17-18,21-22H,2-10,12,15-16H2,1H3
InChIKeyDYSJQMBEJGLEEI-UHFFFAOYSA-N
XLogP5.96
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.48
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3,5-dichlorocyclohexa-2,4-dien-1-yl)methyl 2-[1-(9-azabicyclo[3.3.1]nonan-9-yl)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate 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 (3,5-dichlorocyclohexa-2,4-dien-1-yl)methyl 2-[1-(9-azabicyclo[3.3.1]nonan-9-yl)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The IUPAC name of (3,5-dichlorocyclohexa-2,4-dien-1-yl)methyl 2-[1-(9-azabicyclo[3.3.1]nonan-9-yl)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (CID 123632073) is (3,5-dichlorocyclohexa-2,4-dien-1-yl)methyl 2-[1-(9-azabicyclo[3.3.1]nonan-9-yl)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate.
What is the SMILES notation for (3,5-dichlorocyclohexa-2,4-dien-1-yl)methyl 2-[1-(9-azabicyclo[3.3.1]nonan-9-yl)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The canonical SMILES for (3,5-dichlorocyclohexa-2,4-dien-1-yl)methyl 2-[1-(9-azabicyclo[3.3.1]nonan-9-yl)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate is CC(c1cc2n(n1)CCCN(C(=O)OCC1C=C(Cl)C=C(Cl)C1)C2)N1C2CCCC1CCC2.
What is the InChIKey of (3,5-dichlorocyclohexa-2,4-dien-1-yl)methyl 2-[1-(9-azabicyclo[3.3.1]nonan-9-yl)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The InChIKey is DYSJQMBEJGLEEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34Cl2N4O2/c1-17(31-21-5-2-6-22(31)8-3-7-21)24-14-23-15-29(9-4-10-30(23)28-24)25(32)33-16-18-11-19(26)13-20(27)12-18/h11,13-14,17-18,21-22H,2-10,12,15-16H2,1H3.
What are the key properties of (3,5-dichlorocyclohexa-2,4-dien-1-yl)methyl 2-[1-(9-azabicyclo[3.3.1]nonan-9-yl)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
(3,5-dichlorocyclohexa-2,4-dien-1-yl)methyl 2-[1-(9-azabicyclo[3.3.1]nonan-9-yl)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate has a molecular weight of 493.48 g/mol, XLogP of 5.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dichlorocyclohexa-2,4-dien-1-yl)methyl 2-[1-(9-azabicyclo[3.3.1]nonan-9-yl)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate is sourced from PubChem (CID 123632073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).