heptane;2-[[5-(methoxymethyl)-3-pyridinyl]methylidene]-7-azabicyclo[2.2.1]heptane;2-[(5-phenylmethoxy-3-pyridinyl)methylidene]-7-azabicyclo[2.2.1]heptane

C40H54N4O2 — CID 70164281

IUPACheptane;2-[[5-(methoxymethyl)-3-pyridinyl]methylidene]-7-azabicyclo[2.2.1]heptane;2-[(5-phenylmethoxy-3-pyridinyl)methylidene]-7-azabicyclo[2.2.1]heptane
SMILESC(=C1CC2CCC1N2)c1cncc(OCc2ccccc2)c1.CCCCCCC.COCc1cncc(C=C2CC3CCC2N3)c1
InChIInChI=1S/C19H20N2O.C14H18N2O.C7H16/c1-2-4-14(5-3-1)13-22-18-9-15(11-20-12-18)8-16-10-17-6-7-19(16)21-17;1-17-9-11-4-10(7-15-8-11)5-12-6-13-2-3-14(12)16-13;1-3-5-7-6-4-2/h1-5,8-9,11-12,17,19,21H,6-7,10,13H2;4-5,7-8,13-14,16H,2-3,6,9H2,1H3;3-7H2,1-2H3
InChIKeyCDOPGTVAPVBVHA-UHFFFAOYSA-N
MW622.90 g/mol
LogP8.68
Rot. Bonds11

About heptane;2-[[5-(methoxymethyl)-3-pyridinyl]methylidene]-7-azabicyclo[2.2.1]heptane;2-[(5-phenylmethoxy-3-pyridinyl)methylidene]-7-azabicyclo[2.2.1]heptane

heptane;2-[[5-(methoxymethyl)-3-pyridinyl]methylidene]-7-azabicyclo[2.2.1]heptane;2-[(5-phenylmethoxy-3-pyridinyl)methylidene]-7-azabicyclo[2.2.1]heptane (PubChem CID 70164281) has the molecular formula C40H54N4O2 and a molecular weight of 622.90 g/mol. Its IUPAC name is heptane;2-[[5-(methoxymethyl)-3-pyridinyl]methylidene]-7-azabicyclo[2.2.1]heptane;2-[(5-phenylmethoxy-3-pyridinyl)methylidene]-7-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Nameheptane;2-[[5-(methoxymethyl)-3-pyridinyl]methylidene]-7-azabicyclo[2.2.1]heptane;2-[(5-phenylmethoxy-3-pyridinyl)methylidene]-7-azabicyclo[2.2.1]heptane
PubChem CID70164281
Molecular FormulaC40H54N4O2
Molecular Weight622.90 g/mol
Exact Mass622.42
IUPAC Nameheptane;2-[[5-(methoxymethyl)-3-pyridinyl]methylidene]-7-azabicyclo[2.2.1]heptane;2-[(5-phenylmethoxy-3-pyridinyl)methylidene]-7-azabicyclo[2.2.1]heptane
SMILESC(=C1CC2CCC1N2)c1cncc(OCc2ccccc2)c1.CCCCCCC.COCc1cncc(C=C2CC3CCC2N3)c1
InChIInChI=1S/C19H20N2O.C14H18N2O.C7H16/c1-2-4-14(5-3-1)13-22-18-9-15(11-20-12-18)8-16-10-17-6-7-19(16)21-17;1-17-9-11-4-10(7-15-8-11)5-12-6-13-2-3-14(12)16-13;1-3-5-7-6-4-2/h1-5,8-9,11-12,17,19,21H,6-7,10,13H2;4-5,7-8,13-14,16H,2-3,6,9H2,1H3;3-7H2,1-2H3
InChIKeyCDOPGTVAPVBVHA-UHFFFAOYSA-N
XLogP8.68
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.90
LogP ≤ 58.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of heptane;2-[[5-(methoxymethyl)-3-pyridinyl]methylidene]-7-azabicyclo[2.2.1]heptane;2-[(5-phenylmethoxy-3-pyridinyl)methylidene]-7-azabicyclo[2.2.1]heptane?
The IUPAC name of heptane;2-[[5-(methoxymethyl)-3-pyridinyl]methylidene]-7-azabicyclo[2.2.1]heptane;2-[(5-phenylmethoxy-3-pyridinyl)methylidene]-7-azabicyclo[2.2.1]heptane (CID 70164281) is heptane;2-[[5-(methoxymethyl)-3-pyridinyl]methylidene]-7-azabicyclo[2.2.1]heptane;2-[(5-phenylmethoxy-3-pyridinyl)methylidene]-7-azabicyclo[2.2.1]heptane.
What is the SMILES notation for heptane;2-[[5-(methoxymethyl)-3-pyridinyl]methylidene]-7-azabicyclo[2.2.1]heptane;2-[(5-phenylmethoxy-3-pyridinyl)methylidene]-7-azabicyclo[2.2.1]heptane?
The canonical SMILES for heptane;2-[[5-(methoxymethyl)-3-pyridinyl]methylidene]-7-azabicyclo[2.2.1]heptane;2-[(5-phenylmethoxy-3-pyridinyl)methylidene]-7-azabicyclo[2.2.1]heptane is C(=C1CC2CCC1N2)c1cncc(OCc2ccccc2)c1.CCCCCCC.COCc1cncc(C=C2CC3CCC2N3)c1.
What is the InChIKey of heptane;2-[[5-(methoxymethyl)-3-pyridinyl]methylidene]-7-azabicyclo[2.2.1]heptane;2-[(5-phenylmethoxy-3-pyridinyl)methylidene]-7-azabicyclo[2.2.1]heptane?
The InChIKey is CDOPGTVAPVBVHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O.C14H18N2O.C7H16/c1-2-4-14(5-3-1)13-22-18-9-15(11-20-12-18)8-16-10-17-6-7-19(16)21-17;1-17-9-11-4-10(7-15-8-11)5-12-6-13-2-3-14(12)16-13;1-3-5-7-6-4-2/h1-5,8-9,11-12,17,19,21H,6-7,10,13H2;4-5,7-8,13-14,16H,2-3,6,9H2,1H3;3-7H2,1-2H3.
What are the key properties of heptane;2-[[5-(methoxymethyl)-3-pyridinyl]methylidene]-7-azabicyclo[2.2.1]heptane;2-[(5-phenylmethoxy-3-pyridinyl)methylidene]-7-azabicyclo[2.2.1]heptane?
heptane;2-[[5-(methoxymethyl)-3-pyridinyl]methylidene]-7-azabicyclo[2.2.1]heptane;2-[(5-phenylmethoxy-3-pyridinyl)methylidene]-7-azabicyclo[2.2.1]heptane has a molecular weight of 622.90 g/mol, XLogP of 8.68, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for heptane;2-[[5-(methoxymethyl)-3-pyridinyl]methylidene]-7-azabicyclo[2.2.1]heptane;2-[(5-phenylmethoxy-3-pyridinyl)methylidene]-7-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 70164281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).