3-chloropropan-1-ol;methane;1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]-1,4-diazepane;3-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-ol

C55H83ClN6O2 — CID 157408957

About 3-chloropropan-1-ol;methane;1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]-1,4-diazepane;3-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-ol

3-chloropropan-1-ol;methane;1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]-1,4-diazepane;3-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-ol (PubChem CID 157408957) has the molecular formula C55H83ClN6O2 and a molecular weight of 895.76 g/mol. Its IUPAC name is 3-chloropropan-1-ol;methane;1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]-1,4-diazepane;3-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-ol.

Molecular Properties

• Compound Name: 3-chloropropan-1-ol;methane;1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]-1,4-diazepane;3-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-ol
• PubChem CID: 157408957
• Molecular Formula: C55H83ClN6O2
• Molecular Weight: 895.76 g/mol
• Exact Mass: 894.63
• IUPAC Name: 3-chloropropan-1-ol;methane;1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]-1,4-diazepane;3-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-ol
• SMILES: C.CC1(C)CCC(C)(C)c2cc(-c3cccc(N4CCCN(CCCO)CC4)n3)ccc21.CC1(C)CCC(C)(C)c2cc(-c3cccc(N4CCCNCC4)n3)ccc21.OCCCCl
• InChI: InChI=1S/C27H39N3O.C24H33N3.C3H7ClO.CH4/c1-26(2)12-13-27(3,4)23-20-21(10-11-22(23)26)24-8-5-9-25(28-24)30-16-6-14-29(17-18-30)15-7-19-31;1-23(2)11-12-24(3,4)20-17-18(9-10-19(20)23)21-7-5-8-22(26-21)27-15-6-13-25-14-16-27;4-2-1-3-5;/h5,8-11,20,31H,6-7,12-19H2,1-4H3;5,7-10,17,25H,6,11-16H2,1-4H3;5H,1-3H2;1H4
• InChIKey: BOBBJNPEEPWMKI-UHFFFAOYSA-N
• XLogP: 11.13
• TPSA: 87.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	895.76
LogP ≤ 5	11.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-chloropropan-1-ol;methane;1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]-1,4-diazepane;3-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-ol?

The IUPAC name of 3-chloropropan-1-ol;methane;1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]-1,4-diazepane;3-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-ol (CID 157408957) is 3-chloropropan-1-ol;methane;1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]-1,4-diazepane;3-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-ol.

What is the SMILES notation for 3-chloropropan-1-ol;methane;1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]-1,4-diazepane;3-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-ol?

The canonical SMILES for 3-chloropropan-1-ol;methane;1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]-1,4-diazepane;3-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-ol is C.CC1(C)CCC(C)(C)c2cc(-c3cccc(N4CCCN(CCCO)CC4)n3)ccc21.CC1(C)CCC(C)(C)c2cc(-c3cccc(N4CCCNCC4)n3)ccc21.OCCCCl.

What is the InChIKey of 3-chloropropan-1-ol;methane;1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]-1,4-diazepane;3-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-ol?

The InChIKey is BOBBJNPEEPWMKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3O.C24H33N3.C3H7ClO.CH4/c1-26(2)12-13-27(3,4)23-20-21(10-11-22(23)26)24-8-5-9-25(28-24)30-16-6-14-29(17-18-30)15-7-19-31;1-23(2)11-12-24(3,4)20-17-18(9-10-19(20)23)21-7-5-8-22(26-21)27-15-6-13-25-14-16-27;4-2-1-3-5;/h5,8-11,20,31H,6-7,12-19H2,1-4H3;5,7-10,17,25H,6,11-16H2,1-4H3;5H,1-3H2;1H4.

What are the key properties of 3-chloropropan-1-ol;methane;1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]-1,4-diazepane;3-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-ol?

3-chloropropan-1-ol;methane;1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]-1,4-diazepane;3-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-ol has a molecular weight of 895.76 g/mol, XLogP of 11.13, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloropropan-1-ol;methane;1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]-1,4-diazepane;3-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-ol is sourced from PubChem (CID 157408957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).