4-methyl-1-pyridin-3-yl-1,5-diazocane;1-pyridin-3-yl-1,5-diazocane

C23H36N6 — CID 160649448

IUPAC4-methyl-1-pyridin-3-yl-1,5-diazocane;1-pyridin-3-yl-1,5-diazocane
SMILESCC1CCN(c2cccnc2)CCCN1.c1cncc(N2CCCNCCC2)c1
InChIInChI=1S/C12H19N3.C11H17N3/c1-11-5-9-15(8-3-7-14-11)12-4-2-6-13-10-12;1-4-11(10-13-5-1)14-8-2-6-12-7-3-9-14/h2,4,6,10-11,14H,3,5,7-9H2,1H3;1,4-5,10,12H,2-3,6-9H2
InChIKeyRKFLMGMEWZSSME-UHFFFAOYSA-N
MW396.58 g/mol
LogP2.93
Rot. Bonds2

About 4-methyl-1-pyridin-3-yl-1,5-diazocane;1-pyridin-3-yl-1,5-diazocane

4-methyl-1-pyridin-3-yl-1,5-diazocane;1-pyridin-3-yl-1,5-diazocane (PubChem CID 160649448) has the molecular formula C23H36N6 and a molecular weight of 396.58 g/mol. Its IUPAC name is 4-methyl-1-pyridin-3-yl-1,5-diazocane;1-pyridin-3-yl-1,5-diazocane.

Molecular Properties

Compound Name4-methyl-1-pyridin-3-yl-1,5-diazocane;1-pyridin-3-yl-1,5-diazocane
PubChem CID160649448
Molecular FormulaC23H36N6
Molecular Weight396.58 g/mol
Exact Mass396.30
IUPAC Name4-methyl-1-pyridin-3-yl-1,5-diazocane;1-pyridin-3-yl-1,5-diazocane
SMILESCC1CCN(c2cccnc2)CCCN1.c1cncc(N2CCCNCCC2)c1
InChIInChI=1S/C12H19N3.C11H17N3/c1-11-5-9-15(8-3-7-14-11)12-4-2-6-13-10-12;1-4-11(10-13-5-1)14-8-2-6-12-7-3-9-14/h2,4,6,10-11,14H,3,5,7-9H2,1H3;1,4-5,10,12H,2-3,6-9H2
InChIKeyRKFLMGMEWZSSME-UHFFFAOYSA-N
XLogP2.93
TPSA56.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.58
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-pyridin-3-yl-1,5-diazocane;1-pyridin-3-yl-1,5-diazocane?
The IUPAC name of 4-methyl-1-pyridin-3-yl-1,5-diazocane;1-pyridin-3-yl-1,5-diazocane (CID 160649448) is 4-methyl-1-pyridin-3-yl-1,5-diazocane;1-pyridin-3-yl-1,5-diazocane.
What is the SMILES notation for 4-methyl-1-pyridin-3-yl-1,5-diazocane;1-pyridin-3-yl-1,5-diazocane?
The canonical SMILES for 4-methyl-1-pyridin-3-yl-1,5-diazocane;1-pyridin-3-yl-1,5-diazocane is CC1CCN(c2cccnc2)CCCN1.c1cncc(N2CCCNCCC2)c1.
What is the InChIKey of 4-methyl-1-pyridin-3-yl-1,5-diazocane;1-pyridin-3-yl-1,5-diazocane?
The InChIKey is RKFLMGMEWZSSME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3.C11H17N3/c1-11-5-9-15(8-3-7-14-11)12-4-2-6-13-10-12;1-4-11(10-13-5-1)14-8-2-6-12-7-3-9-14/h2,4,6,10-11,14H,3,5,7-9H2,1H3;1,4-5,10,12H,2-3,6-9H2.
What are the key properties of 4-methyl-1-pyridin-3-yl-1,5-diazocane;1-pyridin-3-yl-1,5-diazocane?
4-methyl-1-pyridin-3-yl-1,5-diazocane;1-pyridin-3-yl-1,5-diazocane has a molecular weight of 396.58 g/mol, XLogP of 2.93, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-pyridin-3-yl-1,5-diazocane;1-pyridin-3-yl-1,5-diazocane is sourced from PubChem (CID 160649448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).