1-pentyl-4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]-1,4-diazepane

C29H43N3 — CID 123991296

IUPAC1-pentyl-4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]-1,4-diazepane
SMILESCCCCCN1CCCN(c2cccc(-c3ccc4c(c3)C(C)(C)CCC4(C)C)n2)CC1
InChIInChI=1S/C29H43N3/c1-6-7-8-17-31-18-10-19-32(21-20-31)27-12-9-11-26(30-27)23-13-14-24-25(22-23)29(4,5)16-15-28(24,2)3/h9,11-14,22H,6-8,10,15-21H2,1-5H3
InChIKeyUVRSFCZDYUEBEA-UHFFFAOYSA-N
MW433.68 g/mol
LogP6.80
Rot. Bonds6

About 1-pentyl-4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]-1,4-diazepane

1-pentyl-4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]-1,4-diazepane (PubChem CID 123991296) has the molecular formula C29H43N3 and a molecular weight of 433.68 g/mol. Its IUPAC name is 1-pentyl-4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]-1,4-diazepane.

Molecular Properties

Compound Name1-pentyl-4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]-1,4-diazepane
PubChem CID123991296
Molecular FormulaC29H43N3
Molecular Weight433.68 g/mol
Exact Mass433.35
IUPAC Name1-pentyl-4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]-1,4-diazepane
SMILESCCCCCN1CCCN(c2cccc(-c3ccc4c(c3)C(C)(C)CCC4(C)C)n2)CC1
InChIInChI=1S/C29H43N3/c1-6-7-8-17-31-18-10-19-32(21-20-31)27-12-9-11-26(30-27)23-13-14-24-25(22-23)29(4,5)16-15-28(24,2)3/h9,11-14,22H,6-8,10,15-21H2,1-5H3
InChIKeyUVRSFCZDYUEBEA-UHFFFAOYSA-N
XLogP6.80
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.68
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-pentyl-4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]-1,4-diazepane?
The IUPAC name of 1-pentyl-4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]-1,4-diazepane (CID 123991296) is 1-pentyl-4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]-1,4-diazepane.
What is the SMILES notation for 1-pentyl-4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]-1,4-diazepane?
The canonical SMILES for 1-pentyl-4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]-1,4-diazepane is CCCCCN1CCCN(c2cccc(-c3ccc4c(c3)C(C)(C)CCC4(C)C)n2)CC1.
What is the InChIKey of 1-pentyl-4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]-1,4-diazepane?
The InChIKey is UVRSFCZDYUEBEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43N3/c1-6-7-8-17-31-18-10-19-32(21-20-31)27-12-9-11-26(30-27)23-13-14-24-25(22-23)29(4,5)16-15-28(24,2)3/h9,11-14,22H,6-8,10,15-21H2,1-5H3.
What are the key properties of 1-pentyl-4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]-1,4-diazepane?
1-pentyl-4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]-1,4-diazepane has a molecular weight of 433.68 g/mol, XLogP of 6.80, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentyl-4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]-1,4-diazepane is sourced from PubChem (CID 123991296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).