3-O-(1-hydroxy-2,2,7,7-tetramethylazepan-4-yl) 1-O,7-O-bis(2,2,7,7-tetramethylazepan-4-yl) naphthalene-1,3,7-tricarboxylate

C43H65N3O7 — CID 122418711

IUPAC3-O-(1-hydroxy-2,2,7,7-tetramethylazepan-4-yl) 1-O,7-O-bis(2,2,7,7-tetramethylazepan-4-yl) naphthalene-1,3,7-tricarboxylate
SMILESCC1(C)CCC(OC(=O)c2ccc3cc(C(=O)OC4CCC(C)(C)N(O)C(C)(C)C4)cc(C(=O)OC4CCC(C)(C)NC(C)(C)C4)c3c2)CC(C)(C)N1
InChIInChI=1S/C43H65N3O7/c1-38(2)18-15-30(24-40(5,6)44-38)51-35(47)28-14-13-27-21-29(36(48)52-32-17-20-42(9,10)46(50)43(11,12)26-32)23-34(33(27)22-28)37(49)53-31-16-19-39(3,4)45-41(7,8)25-31/h13-14,21-23,30-32,44-45,50H,15-20,24-26H2,1-12H3
InChIKeyFVVGOFKWUONBSJ-UHFFFAOYSA-N
MW736.01 g/mol
LogP8.51
Rot. Bonds6

About 3-O-(1-hydroxy-2,2,7,7-tetramethylazepan-4-yl) 1-O,7-O-bis(2,2,7,7-tetramethylazepan-4-yl) naphthalene-1,3,7-tricarboxylate

3-O-(1-hydroxy-2,2,7,7-tetramethylazepan-4-yl) 1-O,7-O-bis(2,2,7,7-tetramethylazepan-4-yl) naphthalene-1,3,7-tricarboxylate (PubChem CID 122418711) has the molecular formula C43H65N3O7 and a molecular weight of 736.01 g/mol. Its IUPAC name is 3-O-(1-hydroxy-2,2,7,7-tetramethylazepan-4-yl) 1-O,7-O-bis(2,2,7,7-tetramethylazepan-4-yl) naphthalene-1,3,7-tricarboxylate.

Molecular Properties

Compound Name3-O-(1-hydroxy-2,2,7,7-tetramethylazepan-4-yl) 1-O,7-O-bis(2,2,7,7-tetramethylazepan-4-yl) naphthalene-1,3,7-tricarboxylate
PubChem CID122418711
Molecular FormulaC43H65N3O7
Molecular Weight736.01 g/mol
Exact Mass735.48
IUPAC Name3-O-(1-hydroxy-2,2,7,7-tetramethylazepan-4-yl) 1-O,7-O-bis(2,2,7,7-tetramethylazepan-4-yl) naphthalene-1,3,7-tricarboxylate
SMILESCC1(C)CCC(OC(=O)c2ccc3cc(C(=O)OC4CCC(C)(C)N(O)C(C)(C)C4)cc(C(=O)OC4CCC(C)(C)NC(C)(C)C4)c3c2)CC(C)(C)N1
InChIInChI=1S/C43H65N3O7/c1-38(2)18-15-30(24-40(5,6)44-38)51-35(47)28-14-13-27-21-29(36(48)52-32-17-20-42(9,10)46(50)43(11,12)26-32)23-34(33(27)22-28)37(49)53-31-16-19-39(3,4)45-41(7,8)25-31/h13-14,21-23,30-32,44-45,50H,15-20,24-26H2,1-12H3
InChIKeyFVVGOFKWUONBSJ-UHFFFAOYSA-N
XLogP8.51
TPSA126.43 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.01
LogP ≤ 58.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-O-(1-hydroxy-2,2,7,7-tetramethylazepan-4-yl) 1-O,7-O-bis(2,2,7,7-tetramethylazepan-4-yl) naphthalene-1,3,7-tricarboxylate?
The IUPAC name of 3-O-(1-hydroxy-2,2,7,7-tetramethylazepan-4-yl) 1-O,7-O-bis(2,2,7,7-tetramethylazepan-4-yl) naphthalene-1,3,7-tricarboxylate (CID 122418711) is 3-O-(1-hydroxy-2,2,7,7-tetramethylazepan-4-yl) 1-O,7-O-bis(2,2,7,7-tetramethylazepan-4-yl) naphthalene-1,3,7-tricarboxylate.
What is the SMILES notation for 3-O-(1-hydroxy-2,2,7,7-tetramethylazepan-4-yl) 1-O,7-O-bis(2,2,7,7-tetramethylazepan-4-yl) naphthalene-1,3,7-tricarboxylate?
The canonical SMILES for 3-O-(1-hydroxy-2,2,7,7-tetramethylazepan-4-yl) 1-O,7-O-bis(2,2,7,7-tetramethylazepan-4-yl) naphthalene-1,3,7-tricarboxylate is CC1(C)CCC(OC(=O)c2ccc3cc(C(=O)OC4CCC(C)(C)N(O)C(C)(C)C4)cc(C(=O)OC4CCC(C)(C)NC(C)(C)C4)c3c2)CC(C)(C)N1.
What is the InChIKey of 3-O-(1-hydroxy-2,2,7,7-tetramethylazepan-4-yl) 1-O,7-O-bis(2,2,7,7-tetramethylazepan-4-yl) naphthalene-1,3,7-tricarboxylate?
The InChIKey is FVVGOFKWUONBSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H65N3O7/c1-38(2)18-15-30(24-40(5,6)44-38)51-35(47)28-14-13-27-21-29(36(48)52-32-17-20-42(9,10)46(50)43(11,12)26-32)23-34(33(27)22-28)37(49)53-31-16-19-39(3,4)45-41(7,8)25-31/h13-14,21-23,30-32,44-45,50H,15-20,24-26H2,1-12H3.
What are the key properties of 3-O-(1-hydroxy-2,2,7,7-tetramethylazepan-4-yl) 1-O,7-O-bis(2,2,7,7-tetramethylazepan-4-yl) naphthalene-1,3,7-tricarboxylate?
3-O-(1-hydroxy-2,2,7,7-tetramethylazepan-4-yl) 1-O,7-O-bis(2,2,7,7-tetramethylazepan-4-yl) naphthalene-1,3,7-tricarboxylate has a molecular weight of 736.01 g/mol, XLogP of 8.51, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-(1-hydroxy-2,2,7,7-tetramethylazepan-4-yl) 1-O,7-O-bis(2,2,7,7-tetramethylazepan-4-yl) naphthalene-1,3,7-tricarboxylate is sourced from PubChem (CID 122418711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).