methyl 2-[4-[1,8-dihydrocyclohepta[d]imidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]butylamino]acetate

C25H33N5O2 — CID 126714327

About methyl 2-[4-[1,8-dihydrocyclohepta[d]imidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]butylamino]acetate

methyl 2-[4-[1,8-dihydrocyclohepta[d]imidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]butylamino]acetate (PubChem CID 126714327) has the molecular formula C25H33N5O2 and a molecular weight of 435.57 g/mol. Its IUPAC name is methyl 2-[4-[1,8-dihydrocyclohepta[d]imidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]butylamino]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-[1,8-dihydrocyclohepta[d]imidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]butylamino]acetate
• PubChem CID: 126714327
• Molecular Formula: C25H33N5O2
• Molecular Weight: 435.57 g/mol
• Exact Mass: 435.26
• IUPAC Name: methyl 2-[4-[1,8-dihydrocyclohepta[d]imidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]butylamino]acetate
• SMILES: COC(=O)CNCCCCN(Cc1nc2c([nH]1)CC=CC=C2)C1CCCc2cccnc21
• InChI: InChI=1S/C25H33N5O2/c1-32-24(31)17-26-14-5-6-16-30(22-13-7-9-19-10-8-15-27-25(19)22)18-23-28-20-11-3-2-4-12-21(20)29-23/h2-4,8,10-11,15,22,26H,5-7,9,12-14,16-18H2,1H3,(H,28,29)
• InChIKey: DUZIKEACTVGFGH-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 83.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.57
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[1,8-dihydrocyclohepta[d]imidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]butylamino]acetate?

The IUPAC name of methyl 2-[4-[1,8-dihydrocyclohepta[d]imidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]butylamino]acetate (CID 126714327) is methyl 2-[4-[1,8-dihydrocyclohepta[d]imidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]butylamino]acetate.

What is the SMILES notation for methyl 2-[4-[1,8-dihydrocyclohepta[d]imidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]butylamino]acetate?

The canonical SMILES for methyl 2-[4-[1,8-dihydrocyclohepta[d]imidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]butylamino]acetate is COC(=O)CNCCCCN(Cc1nc2c([nH]1)CC=CC=C2)C1CCCc2cccnc21.

What is the InChIKey of methyl 2-[4-[1,8-dihydrocyclohepta[d]imidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]butylamino]acetate?

The InChIKey is DUZIKEACTVGFGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O2/c1-32-24(31)17-26-14-5-6-16-30(22-13-7-9-19-10-8-15-27-25(19)22)18-23-28-20-11-3-2-4-12-21(20)29-23/h2-4,8,10-11,15,22,26H,5-7,9,12-14,16-18H2,1H3,(H,28,29).

What are the key properties of methyl 2-[4-[1,8-dihydrocyclohepta[d]imidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]butylamino]acetate?

methyl 2-[4-[1,8-dihydrocyclohepta[d]imidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]butylamino]acetate has a molecular weight of 435.57 g/mol, XLogP of 3.35, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[1,8-dihydrocyclohepta[d]imidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]butylamino]acetate is sourced from PubChem (CID 126714327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).