[6-(1,4-diazepan-1-yl)-2-pyridinyl]-[5-(3-hydroxyphenyl)-2-methyl-3-pyridinyl]methanone

C23H24N4O2 — CID 58207495

IUPAC[6-(1,4-diazepan-1-yl)-2-pyridinyl]-[5-(3-hydroxyphenyl)-2-methyl-3-pyridinyl]methanone
SMILESCc1ncc(-c2cccc(O)c2)cc1C(=O)c1cccc(N2CCCNCC2)n1
InChIInChI=1S/C23H24N4O2/c1-16-20(14-18(15-25-16)17-5-2-6-19(28)13-17)23(29)21-7-3-8-22(26-21)27-11-4-9-24-10-12-27/h2-3,5-8,13-15,24,28H,4,9-12H2,1H3
InChIKeyMCDZYTBGYHYQPG-UHFFFAOYSA-N
MW388.47 g/mol
LogP3.19
Rot. Bonds4

About [6-(1,4-diazepan-1-yl)-2-pyridinyl]-[5-(3-hydroxyphenyl)-2-methyl-3-pyridinyl]methanone

[6-(1,4-diazepan-1-yl)-2-pyridinyl]-[5-(3-hydroxyphenyl)-2-methyl-3-pyridinyl]methanone (PubChem CID 58207495) has the molecular formula C23H24N4O2 and a molecular weight of 388.47 g/mol. Its IUPAC name is [6-(1,4-diazepan-1-yl)-2-pyridinyl]-[5-(3-hydroxyphenyl)-2-methyl-3-pyridinyl]methanone.

Molecular Properties

Compound Name[6-(1,4-diazepan-1-yl)-2-pyridinyl]-[5-(3-hydroxyphenyl)-2-methyl-3-pyridinyl]methanone
PubChem CID58207495
Molecular FormulaC23H24N4O2
Molecular Weight388.47 g/mol
Exact Mass388.19
IUPAC Name[6-(1,4-diazepan-1-yl)-2-pyridinyl]-[5-(3-hydroxyphenyl)-2-methyl-3-pyridinyl]methanone
SMILESCc1ncc(-c2cccc(O)c2)cc1C(=O)c1cccc(N2CCCNCC2)n1
InChIInChI=1S/C23H24N4O2/c1-16-20(14-18(15-25-16)17-5-2-6-19(28)13-17)23(29)21-7-3-8-22(26-21)27-11-4-9-24-10-12-27/h2-3,5-8,13-15,24,28H,4,9-12H2,1H3
InChIKeyMCDZYTBGYHYQPG-UHFFFAOYSA-N
XLogP3.19
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [6-(1,4-diazepan-1-yl)-2-pyridinyl]-[5-(3-hydroxyphenyl)-2-methyl-3-pyridinyl]methanone?
The IUPAC name of [6-(1,4-diazepan-1-yl)-2-pyridinyl]-[5-(3-hydroxyphenyl)-2-methyl-3-pyridinyl]methanone (CID 58207495) is [6-(1,4-diazepan-1-yl)-2-pyridinyl]-[5-(3-hydroxyphenyl)-2-methyl-3-pyridinyl]methanone.
What is the SMILES notation for [6-(1,4-diazepan-1-yl)-2-pyridinyl]-[5-(3-hydroxyphenyl)-2-methyl-3-pyridinyl]methanone?
The canonical SMILES for [6-(1,4-diazepan-1-yl)-2-pyridinyl]-[5-(3-hydroxyphenyl)-2-methyl-3-pyridinyl]methanone is Cc1ncc(-c2cccc(O)c2)cc1C(=O)c1cccc(N2CCCNCC2)n1.
What is the InChIKey of [6-(1,4-diazepan-1-yl)-2-pyridinyl]-[5-(3-hydroxyphenyl)-2-methyl-3-pyridinyl]methanone?
The InChIKey is MCDZYTBGYHYQPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O2/c1-16-20(14-18(15-25-16)17-5-2-6-19(28)13-17)23(29)21-7-3-8-22(26-21)27-11-4-9-24-10-12-27/h2-3,5-8,13-15,24,28H,4,9-12H2,1H3.
What are the key properties of [6-(1,4-diazepan-1-yl)-2-pyridinyl]-[5-(3-hydroxyphenyl)-2-methyl-3-pyridinyl]methanone?
[6-(1,4-diazepan-1-yl)-2-pyridinyl]-[5-(3-hydroxyphenyl)-2-methyl-3-pyridinyl]methanone has a molecular weight of 388.47 g/mol, XLogP of 3.19, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(1,4-diazepan-1-yl)-2-pyridinyl]-[5-(3-hydroxyphenyl)-2-methyl-3-pyridinyl]methanone is sourced from PubChem (CID 58207495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).