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

C23H28N4O — CID 58207416

IUPAC[5-(cyclohexen-1-yl)-2-methyl-3-pyridinyl]-[6-(1,4-diazepan-1-yl)-2-pyridinyl]methanone
SMILESCc1ncc(C2=CCCCC2)cc1C(=O)c1cccc(N2CCCNCC2)n1
InChIInChI=1S/C23H28N4O/c1-17-20(15-19(16-25-17)18-7-3-2-4-8-18)23(28)21-9-5-10-22(26-21)27-13-6-11-24-12-14-27/h5,7,9-10,15-16,24H,2-4,6,8,11-14H2,1H3
InChIKeySRPPSHGCXYGIJR-UHFFFAOYSA-N
MW376.50 g/mol
LogP3.77
Rot. Bonds4

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

[5-(cyclohexen-1-yl)-2-methyl-3-pyridinyl]-[6-(1,4-diazepan-1-yl)-2-pyridinyl]methanone (PubChem CID 58207416) has the molecular formula C23H28N4O and a molecular weight of 376.50 g/mol. Its IUPAC name is [5-(cyclohexen-1-yl)-2-methyl-3-pyridinyl]-[6-(1,4-diazepan-1-yl)-2-pyridinyl]methanone.

Molecular Properties

Compound Name[5-(cyclohexen-1-yl)-2-methyl-3-pyridinyl]-[6-(1,4-diazepan-1-yl)-2-pyridinyl]methanone
PubChem CID58207416
Molecular FormulaC23H28N4O
Molecular Weight376.50 g/mol
Exact Mass376.23
IUPAC Name[5-(cyclohexen-1-yl)-2-methyl-3-pyridinyl]-[6-(1,4-diazepan-1-yl)-2-pyridinyl]methanone
SMILESCc1ncc(C2=CCCCC2)cc1C(=O)c1cccc(N2CCCNCC2)n1
InChIInChI=1S/C23H28N4O/c1-17-20(15-19(16-25-17)18-7-3-2-4-8-18)23(28)21-9-5-10-22(26-21)27-13-6-11-24-12-14-27/h5,7,9-10,15-16,24H,2-4,6,8,11-14H2,1H3
InChIKeySRPPSHGCXYGIJR-UHFFFAOYSA-N
XLogP3.77
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-(cyclohexen-1-yl)-2-methyl-3-pyridinyl]-[6-(1,4-diazepan-1-yl)-2-pyridinyl]methanone?
The IUPAC name of [5-(cyclohexen-1-yl)-2-methyl-3-pyridinyl]-[6-(1,4-diazepan-1-yl)-2-pyridinyl]methanone (CID 58207416) is [5-(cyclohexen-1-yl)-2-methyl-3-pyridinyl]-[6-(1,4-diazepan-1-yl)-2-pyridinyl]methanone.
What is the SMILES notation for [5-(cyclohexen-1-yl)-2-methyl-3-pyridinyl]-[6-(1,4-diazepan-1-yl)-2-pyridinyl]methanone?
The canonical SMILES for [5-(cyclohexen-1-yl)-2-methyl-3-pyridinyl]-[6-(1,4-diazepan-1-yl)-2-pyridinyl]methanone is Cc1ncc(C2=CCCCC2)cc1C(=O)c1cccc(N2CCCNCC2)n1.
What is the InChIKey of [5-(cyclohexen-1-yl)-2-methyl-3-pyridinyl]-[6-(1,4-diazepan-1-yl)-2-pyridinyl]methanone?
The InChIKey is SRPPSHGCXYGIJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O/c1-17-20(15-19(16-25-17)18-7-3-2-4-8-18)23(28)21-9-5-10-22(26-21)27-13-6-11-24-12-14-27/h5,7,9-10,15-16,24H,2-4,6,8,11-14H2,1H3.
What are the key properties of [5-(cyclohexen-1-yl)-2-methyl-3-pyridinyl]-[6-(1,4-diazepan-1-yl)-2-pyridinyl]methanone?
[5-(cyclohexen-1-yl)-2-methyl-3-pyridinyl]-[6-(1,4-diazepan-1-yl)-2-pyridinyl]methanone has a molecular weight of 376.50 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(cyclohexen-1-yl)-2-methyl-3-pyridinyl]-[6-(1,4-diazepan-1-yl)-2-pyridinyl]methanone is sourced from PubChem (CID 58207416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).