(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl 2-[[4-[2-[[4-[2-(diethylamino)ethoxy]cyclohexyl]amino]-1,3-diazinan-5-yl]cyclohexanecarbonyl]amino]acetate

C35H63N5O4 — CID 140516114

About (6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl 2-[[4-[2-[[4-[2-(diethylamino)ethoxy]cyclohexyl]amino]-1,3-diazinan-5-yl]cyclohexanecarbonyl]amino]acetate

(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl 2-[[4-[2-[[4-[2-(diethylamino)ethoxy]cyclohexyl]amino]-1,3-diazinan-5-yl]cyclohexanecarbonyl]amino]acetate (PubChem CID 140516114) has the molecular formula C35H63N5O4 and a molecular weight of 617.92 g/mol. Its IUPAC name is (6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl 2-[[4-[2-[[4-[2-(diethylamino)ethoxy]cyclohexyl]amino]-1,3-diazinan-5-yl]cyclohexanecarbonyl]amino]acetate.

Molecular Properties

• Compound Name: (6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl 2-[[4-[2-[[4-[2-(diethylamino)ethoxy]cyclohexyl]amino]-1,3-diazinan-5-yl]cyclohexanecarbonyl]amino]acetate
• PubChem CID: 140516114
• Molecular Formula: C35H63N5O4
• Molecular Weight: 617.92 g/mol
• Exact Mass: 617.49
• IUPAC Name: (6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl 2-[[4-[2-[[4-[2-(diethylamino)ethoxy]cyclohexyl]amino]-1,3-diazinan-5-yl]cyclohexanecarbonyl]amino]acetate
• SMILES: CCN(CC)CCOC1CCC(NC2NCC(C3CCC(C(=O)NCC(=O)OCC4CCC5CC4C5(C)C)CC3)CN2)CC1
• InChI: InChI=1S/C35H63N5O4/c1-5-40(6-2)17-18-43-30-15-13-29(14-16-30)39-34-37-20-27(21-38-34)24-7-9-25(10-8-24)33(42)36-22-32(41)44-23-26-11-12-28-19-31(26)35(28,3)4/h24-31,34,37-39H,5-23H2,1-4H3,(H,36,42)
• InChIKey: VERXPMCBMBIJKS-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 103.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.92
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl 2-[[4-[2-[[4-[2-(diethylamino)ethoxy]cyclohexyl]amino]-1,3-diazinan-5-yl]cyclohexanecarbonyl]amino]acetate?

The IUPAC name of (6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl 2-[[4-[2-[[4-[2-(diethylamino)ethoxy]cyclohexyl]amino]-1,3-diazinan-5-yl]cyclohexanecarbonyl]amino]acetate (CID 140516114) is (6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl 2-[[4-[2-[[4-[2-(diethylamino)ethoxy]cyclohexyl]amino]-1,3-diazinan-5-yl]cyclohexanecarbonyl]amino]acetate.

What is the SMILES notation for (6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl 2-[[4-[2-[[4-[2-(diethylamino)ethoxy]cyclohexyl]amino]-1,3-diazinan-5-yl]cyclohexanecarbonyl]amino]acetate?

The canonical SMILES for (6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl 2-[[4-[2-[[4-[2-(diethylamino)ethoxy]cyclohexyl]amino]-1,3-diazinan-5-yl]cyclohexanecarbonyl]amino]acetate is CCN(CC)CCOC1CCC(NC2NCC(C3CCC(C(=O)NCC(=O)OCC4CCC5CC4C5(C)C)CC3)CN2)CC1.

What is the InChIKey of (6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl 2-[[4-[2-[[4-[2-(diethylamino)ethoxy]cyclohexyl]amino]-1,3-diazinan-5-yl]cyclohexanecarbonyl]amino]acetate?

The InChIKey is VERXPMCBMBIJKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H63N5O4/c1-5-40(6-2)17-18-43-30-15-13-29(14-16-30)39-34-37-20-27(21-38-34)24-7-9-25(10-8-24)33(42)36-22-32(41)44-23-26-11-12-28-19-31(26)35(28,3)4/h24-31,34,37-39H,5-23H2,1-4H3,(H,36,42).

What are the key properties of (6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl 2-[[4-[2-[[4-[2-(diethylamino)ethoxy]cyclohexyl]amino]-1,3-diazinan-5-yl]cyclohexanecarbonyl]amino]acetate?

(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl 2-[[4-[2-[[4-[2-(diethylamino)ethoxy]cyclohexyl]amino]-1,3-diazinan-5-yl]cyclohexanecarbonyl]amino]acetate has a molecular weight of 617.92 g/mol, XLogP of 3.88, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl 2-[[4-[2-[[4-[2-(diethylamino)ethoxy]cyclohexyl]amino]-1,3-diazinan-5-yl]cyclohexanecarbonyl]amino]acetate is sourced from PubChem (CID 140516114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).