1,3-di(cycloheptyl)-1,3-dipyridin-4-ylpropan-2-one

C27H36N2O — CID 154169625

IUPAC1,3-di(cycloheptyl)-1,3-dipyridin-4-ylpropan-2-one
SMILESO=C(C(c1ccncc1)C1CCCCCC1)C(c1ccncc1)C1CCCCCC1
InChIInChI=1S/C27H36N2O/c30-27(25(23-13-17-28-18-14-23)21-9-5-1-2-6-10-21)26(24-15-19-29-20-16-24)22-11-7-3-4-8-12-22/h13-22,25-26H,1-12H2
InChIKeyMNQUXNNGMAQVKF-UHFFFAOYSA-N
MW404.60 g/mol
LogP6.85
Rot. Bonds6

About 1,3-di(cycloheptyl)-1,3-dipyridin-4-ylpropan-2-one

1,3-di(cycloheptyl)-1,3-dipyridin-4-ylpropan-2-one (PubChem CID 154169625) has the molecular formula C27H36N2O and a molecular weight of 404.60 g/mol. Its IUPAC name is 1,3-di(cycloheptyl)-1,3-dipyridin-4-ylpropan-2-one.

Molecular Properties

Compound Name1,3-di(cycloheptyl)-1,3-dipyridin-4-ylpropan-2-one
PubChem CID154169625
Molecular FormulaC27H36N2O
Molecular Weight404.60 g/mol
Exact Mass404.28
IUPAC Name1,3-di(cycloheptyl)-1,3-dipyridin-4-ylpropan-2-one
SMILESO=C(C(c1ccncc1)C1CCCCCC1)C(c1ccncc1)C1CCCCCC1
InChIInChI=1S/C27H36N2O/c30-27(25(23-13-17-28-18-14-23)21-9-5-1-2-6-10-21)26(24-15-19-29-20-16-24)22-11-7-3-4-8-12-22/h13-22,25-26H,1-12H2
InChIKeyMNQUXNNGMAQVKF-UHFFFAOYSA-N
XLogP6.85
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.60
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,3-di(cycloheptyl)-1,3-dipyridin-4-ylpropan-2-one?
The IUPAC name of 1,3-di(cycloheptyl)-1,3-dipyridin-4-ylpropan-2-one (CID 154169625) is 1,3-di(cycloheptyl)-1,3-dipyridin-4-ylpropan-2-one.
What is the SMILES notation for 1,3-di(cycloheptyl)-1,3-dipyridin-4-ylpropan-2-one?
The canonical SMILES for 1,3-di(cycloheptyl)-1,3-dipyridin-4-ylpropan-2-one is O=C(C(c1ccncc1)C1CCCCCC1)C(c1ccncc1)C1CCCCCC1.
What is the InChIKey of 1,3-di(cycloheptyl)-1,3-dipyridin-4-ylpropan-2-one?
The InChIKey is MNQUXNNGMAQVKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O/c30-27(25(23-13-17-28-18-14-23)21-9-5-1-2-6-10-21)26(24-15-19-29-20-16-24)22-11-7-3-4-8-12-22/h13-22,25-26H,1-12H2.
What are the key properties of 1,3-di(cycloheptyl)-1,3-dipyridin-4-ylpropan-2-one?
1,3-di(cycloheptyl)-1,3-dipyridin-4-ylpropan-2-one has a molecular weight of 404.60 g/mol, XLogP of 6.85, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-di(cycloheptyl)-1,3-dipyridin-4-ylpropan-2-one is sourced from PubChem (CID 154169625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).