2-[1-(9-azabicyclo[3.3.1]nonan-9-yl)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbaldehyde;1,3-dichloro-5-(methoxymethyl)benzene

C26H36Cl2N4O2 — CID 144720743

About 2-[1-(9-azabicyclo[3.3.1]nonan-9-yl)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbaldehyde;1,3-dichloro-5-(methoxymethyl)benzene

2-[1-(9-azabicyclo[3.3.1]nonan-9-yl)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbaldehyde;1,3-dichloro-5-(methoxymethyl)benzene (PubChem CID 144720743) has the molecular formula C26H36Cl2N4O2 and a molecular weight of 507.51 g/mol. Its IUPAC name is 2-[1-(9-azabicyclo[3.3.1]nonan-9-yl)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbaldehyde;1,3-dichloro-5-(methoxymethyl)benzene.

Molecular Properties

• Compound Name: 2-[1-(9-azabicyclo[3.3.1]nonan-9-yl)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbaldehyde;1,3-dichloro-5-(methoxymethyl)benzene
• PubChem CID: 144720743
• Molecular Formula: C26H36Cl2N4O2
• Molecular Weight: 507.51 g/mol
• Exact Mass: 506.22
• IUPAC Name: 2-[1-(9-azabicyclo[3.3.1]nonan-9-yl)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbaldehyde;1,3-dichloro-5-(methoxymethyl)benzene
• SMILES: CC(c1cc2n(n1)CCCN(C=O)C2)N1C2CCCC1CCC2.COCc1cc(Cl)cc(Cl)c1
• InChI: InChI=1S/C18H28N4O.C8H8Cl2O/c1-14(22-15-5-2-6-16(22)8-3-7-15)18-11-17-12-20(13-23)9-4-10-21(17)19-18;1-11-5-6-2-7(9)4-8(10)3-6/h11,13-16H,2-10,12H2,1H3;2-4H,5H2,1H3
• InChIKey: SPBVEDLBWSNIRE-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 50.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.51
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-(9-azabicyclo[3.3.1]nonan-9-yl)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbaldehyde;1,3-dichloro-5-(methoxymethyl)benzene?

The IUPAC name of 2-[1-(9-azabicyclo[3.3.1]nonan-9-yl)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbaldehyde;1,3-dichloro-5-(methoxymethyl)benzene (CID 144720743) is 2-[1-(9-azabicyclo[3.3.1]nonan-9-yl)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbaldehyde;1,3-dichloro-5-(methoxymethyl)benzene.

What is the SMILES notation for 2-[1-(9-azabicyclo[3.3.1]nonan-9-yl)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbaldehyde;1,3-dichloro-5-(methoxymethyl)benzene?

The canonical SMILES for 2-[1-(9-azabicyclo[3.3.1]nonan-9-yl)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbaldehyde;1,3-dichloro-5-(methoxymethyl)benzene is CC(c1cc2n(n1)CCCN(C=O)C2)N1C2CCCC1CCC2.COCc1cc(Cl)cc(Cl)c1.

What is the InChIKey of 2-[1-(9-azabicyclo[3.3.1]nonan-9-yl)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbaldehyde;1,3-dichloro-5-(methoxymethyl)benzene?

The InChIKey is SPBVEDLBWSNIRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O.C8H8Cl2O/c1-14(22-15-5-2-6-16(22)8-3-7-15)18-11-17-12-20(13-23)9-4-10-21(17)19-18;1-11-5-6-2-7(9)4-8(10)3-6/h11,13-16H,2-10,12H2,1H3;2-4H,5H2,1H3.

What are the key properties of 2-[1-(9-azabicyclo[3.3.1]nonan-9-yl)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbaldehyde;1,3-dichloro-5-(methoxymethyl)benzene?

2-[1-(9-azabicyclo[3.3.1]nonan-9-yl)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbaldehyde;1,3-dichloro-5-(methoxymethyl)benzene has a molecular weight of 507.51 g/mol, XLogP of 5.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(9-azabicyclo[3.3.1]nonan-9-yl)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbaldehyde;1,3-dichloro-5-(methoxymethyl)benzene is sourced from PubChem (CID 144720743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).