4-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]-1,4-diazepan-1-yl]butan-1-ol;4-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]-1,4-diazepan-1-yl]butyl acetate

C58H84N6O3 — CID 158123259

IUPAC4-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]-1,4-diazepan-1-yl]butan-1-ol;4-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]-1,4-diazepan-1-yl]butyl acetate
SMILESCC(=O)OCCCCN1CCCN(c2cccc(-c3ccc4c(c3)C(C)(C)CCC4(C)C)n2)CC1.CC1(C)CCC(C)(C)c2cc(-c3cccc(N4CCCN(CCCCO)CC4)n3)ccc21
InChIInChI=1S/C30H43N3O2.C28H41N3O/c1-23(34)35-21-7-6-16-32-17-9-18-33(20-19-32)28-11-8-10-27(31-28)24-12-13-25-26(22-24)30(4,5)15-14-29(25,2)3;1-27(2)13-14-28(3,4)24-21-22(11-12-23(24)27)25-9-7-10-26(29-25)31-17-8-16-30(18-19-31)15-5-6-20-32/h8,10-13,22H,6-7,9,14-21H2,1-5H3;7,9-12,21,32H,5-6,8,13-20H2,1-4H3
InChIKeyFRVXAXWQWPEZDV-UHFFFAOYSA-N
MW913.35 g/mol
LogP11.34
Rot. Bonds13

About 4-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]-1,4-diazepan-1-yl]butan-1-ol;4-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]-1,4-diazepan-1-yl]butyl acetate

4-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]-1,4-diazepan-1-yl]butan-1-ol;4-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]-1,4-diazepan-1-yl]butyl acetate (PubChem CID 158123259) has the molecular formula C58H84N6O3 and a molecular weight of 913.35 g/mol. Its IUPAC name is 4-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]-1,4-diazepan-1-yl]butan-1-ol;4-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]-1,4-diazepan-1-yl]butyl acetate.

Molecular Properties

Compound Name4-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]-1,4-diazepan-1-yl]butan-1-ol;4-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]-1,4-diazepan-1-yl]butyl acetate
PubChem CID158123259
Molecular FormulaC58H84N6O3
Molecular Weight913.35 g/mol
Exact Mass912.66
IUPAC Name4-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]-1,4-diazepan-1-yl]butan-1-ol;4-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]-1,4-diazepan-1-yl]butyl acetate
SMILESCC(=O)OCCCCN1CCCN(c2cccc(-c3ccc4c(c3)C(C)(C)CCC4(C)C)n2)CC1.CC1(C)CCC(C)(C)c2cc(-c3cccc(N4CCCN(CCCCO)CC4)n3)ccc21
InChIInChI=1S/C30H43N3O2.C28H41N3O/c1-23(34)35-21-7-6-16-32-17-9-18-33(20-19-32)28-11-8-10-27(31-28)24-12-13-25-26(22-24)30(4,5)15-14-29(25,2)3;1-27(2)13-14-28(3,4)24-21-22(11-12-23(24)27)25-9-7-10-26(29-25)31-17-8-16-30(18-19-31)15-5-6-20-32/h8,10-13,22H,6-7,9,14-21H2,1-5H3;7,9-12,21,32H,5-6,8,13-20H2,1-4H3
InChIKeyFRVXAXWQWPEZDV-UHFFFAOYSA-N
XLogP11.34
TPSA85.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500913.35
LogP ≤ 511.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]-1,4-diazepan-1-yl]butan-1-ol;4-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]-1,4-diazepan-1-yl]butyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]-1,4-diazepan-1-yl]butan-1-ol;4-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]-1,4-diazepan-1-yl]butyl acetate?
The IUPAC name of 4-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]-1,4-diazepan-1-yl]butan-1-ol;4-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]-1,4-diazepan-1-yl]butyl acetate (CID 158123259) is 4-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]-1,4-diazepan-1-yl]butan-1-ol;4-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]-1,4-diazepan-1-yl]butyl acetate.
What is the SMILES notation for 4-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]-1,4-diazepan-1-yl]butan-1-ol;4-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]-1,4-diazepan-1-yl]butyl acetate?
The canonical SMILES for 4-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]-1,4-diazepan-1-yl]butan-1-ol;4-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]-1,4-diazepan-1-yl]butyl acetate is CC(=O)OCCCCN1CCCN(c2cccc(-c3ccc4c(c3)C(C)(C)CCC4(C)C)n2)CC1.CC1(C)CCC(C)(C)c2cc(-c3cccc(N4CCCN(CCCCO)CC4)n3)ccc21.
What is the InChIKey of 4-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]-1,4-diazepan-1-yl]butan-1-ol;4-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]-1,4-diazepan-1-yl]butyl acetate?
The InChIKey is FRVXAXWQWPEZDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N3O2.C28H41N3O/c1-23(34)35-21-7-6-16-32-17-9-18-33(20-19-32)28-11-8-10-27(31-28)24-12-13-25-26(22-24)30(4,5)15-14-29(25,2)3;1-27(2)13-14-28(3,4)24-21-22(11-12-23(24)27)25-9-7-10-26(29-25)31-17-8-16-30(18-19-31)15-5-6-20-32/h8,10-13,22H,6-7,9,14-21H2,1-5H3;7,9-12,21,32H,5-6,8,13-20H2,1-4H3.
What are the key properties of 4-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]-1,4-diazepan-1-yl]butan-1-ol;4-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]-1,4-diazepan-1-yl]butyl acetate?
4-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]-1,4-diazepan-1-yl]butan-1-ol;4-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]-1,4-diazepan-1-yl]butyl acetate has a molecular weight of 913.35 g/mol, XLogP of 11.34, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]-1,4-diazepan-1-yl]butan-1-ol;4-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]-1,4-diazepan-1-yl]butyl acetate is sourced from PubChem (CID 158123259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).