2-methyl-3-[3-(5-phenoxy-3-pyridinyl)prop-2-enyl]-2-azabicyclo[2.2.1]heptane;3-[3-(5-phenoxy-3-pyridinyl)prop-2-enyl]-2-azabicyclo[2.2.1]heptane

C41H46N4O2 — CID 159201803

IUPAC2-methyl-3-[3-(5-phenoxy-3-pyridinyl)prop-2-enyl]-2-azabicyclo[2.2.1]heptane;3-[3-(5-phenoxy-3-pyridinyl)prop-2-enyl]-2-azabicyclo[2.2.1]heptane
SMILESC(=Cc1cncc(Oc2ccccc2)c1)CC1NC2CCC1C2.CN1C2CCC(C2)C1CC=Cc1cncc(Oc2ccccc2)c1
InChIInChI=1S/C21H24N2O.C20H22N2O/c1-23-18-11-10-17(13-18)21(23)9-5-6-16-12-20(15-22-14-16)24-19-7-3-2-4-8-19;1-2-6-18(7-3-1)23-19-11-15(13-21-14-19)5-4-8-20-16-9-10-17(12-16)22-20/h2-8,12,14-15,17-18,21H,9-11,13H2,1H3;1-7,11,13-14,16-17,20,22H,8-10,12H2
InChIKeyKPJOPNMDYHCNTB-UHFFFAOYSA-N
MW626.85 g/mol
LogP9.18
Rot. Bonds10

About 2-methyl-3-[3-(5-phenoxy-3-pyridinyl)prop-2-enyl]-2-azabicyclo[2.2.1]heptane;3-[3-(5-phenoxy-3-pyridinyl)prop-2-enyl]-2-azabicyclo[2.2.1]heptane

2-methyl-3-[3-(5-phenoxy-3-pyridinyl)prop-2-enyl]-2-azabicyclo[2.2.1]heptane;3-[3-(5-phenoxy-3-pyridinyl)prop-2-enyl]-2-azabicyclo[2.2.1]heptane (PubChem CID 159201803) has the molecular formula C41H46N4O2 and a molecular weight of 626.85 g/mol. Its IUPAC name is 2-methyl-3-[3-(5-phenoxy-3-pyridinyl)prop-2-enyl]-2-azabicyclo[2.2.1]heptane;3-[3-(5-phenoxy-3-pyridinyl)prop-2-enyl]-2-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-methyl-3-[3-(5-phenoxy-3-pyridinyl)prop-2-enyl]-2-azabicyclo[2.2.1]heptane;3-[3-(5-phenoxy-3-pyridinyl)prop-2-enyl]-2-azabicyclo[2.2.1]heptane
PubChem CID159201803
Molecular FormulaC41H46N4O2
Molecular Weight626.85 g/mol
Exact Mass626.36
IUPAC Name2-methyl-3-[3-(5-phenoxy-3-pyridinyl)prop-2-enyl]-2-azabicyclo[2.2.1]heptane;3-[3-(5-phenoxy-3-pyridinyl)prop-2-enyl]-2-azabicyclo[2.2.1]heptane
SMILESC(=Cc1cncc(Oc2ccccc2)c1)CC1NC2CCC1C2.CN1C2CCC(C2)C1CC=Cc1cncc(Oc2ccccc2)c1
InChIInChI=1S/C21H24N2O.C20H22N2O/c1-23-18-11-10-17(13-18)21(23)9-5-6-16-12-20(15-22-14-16)24-19-7-3-2-4-8-19;1-2-6-18(7-3-1)23-19-11-15(13-21-14-19)5-4-8-20-16-9-10-17(12-16)22-20/h2-8,12,14-15,17-18,21H,9-11,13H2,1H3;1-7,11,13-14,16-17,20,22H,8-10,12H2
InChIKeyKPJOPNMDYHCNTB-UHFFFAOYSA-N
XLogP9.18
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.85
LogP ≤ 59.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[3-(5-phenoxy-3-pyridinyl)prop-2-enyl]-2-azabicyclo[2.2.1]heptane;3-[3-(5-phenoxy-3-pyridinyl)prop-2-enyl]-2-azabicyclo[2.2.1]heptane?
The IUPAC name of 2-methyl-3-[3-(5-phenoxy-3-pyridinyl)prop-2-enyl]-2-azabicyclo[2.2.1]heptane;3-[3-(5-phenoxy-3-pyridinyl)prop-2-enyl]-2-azabicyclo[2.2.1]heptane (CID 159201803) is 2-methyl-3-[3-(5-phenoxy-3-pyridinyl)prop-2-enyl]-2-azabicyclo[2.2.1]heptane;3-[3-(5-phenoxy-3-pyridinyl)prop-2-enyl]-2-azabicyclo[2.2.1]heptane.
What is the SMILES notation for 2-methyl-3-[3-(5-phenoxy-3-pyridinyl)prop-2-enyl]-2-azabicyclo[2.2.1]heptane;3-[3-(5-phenoxy-3-pyridinyl)prop-2-enyl]-2-azabicyclo[2.2.1]heptane?
The canonical SMILES for 2-methyl-3-[3-(5-phenoxy-3-pyridinyl)prop-2-enyl]-2-azabicyclo[2.2.1]heptane;3-[3-(5-phenoxy-3-pyridinyl)prop-2-enyl]-2-azabicyclo[2.2.1]heptane is C(=Cc1cncc(Oc2ccccc2)c1)CC1NC2CCC1C2.CN1C2CCC(C2)C1CC=Cc1cncc(Oc2ccccc2)c1.
What is the InChIKey of 2-methyl-3-[3-(5-phenoxy-3-pyridinyl)prop-2-enyl]-2-azabicyclo[2.2.1]heptane;3-[3-(5-phenoxy-3-pyridinyl)prop-2-enyl]-2-azabicyclo[2.2.1]heptane?
The InChIKey is KPJOPNMDYHCNTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O.C20H22N2O/c1-23-18-11-10-17(13-18)21(23)9-5-6-16-12-20(15-22-14-16)24-19-7-3-2-4-8-19;1-2-6-18(7-3-1)23-19-11-15(13-21-14-19)5-4-8-20-16-9-10-17(12-16)22-20/h2-8,12,14-15,17-18,21H,9-11,13H2,1H3;1-7,11,13-14,16-17,20,22H,8-10,12H2.
What are the key properties of 2-methyl-3-[3-(5-phenoxy-3-pyridinyl)prop-2-enyl]-2-azabicyclo[2.2.1]heptane;3-[3-(5-phenoxy-3-pyridinyl)prop-2-enyl]-2-azabicyclo[2.2.1]heptane?
2-methyl-3-[3-(5-phenoxy-3-pyridinyl)prop-2-enyl]-2-azabicyclo[2.2.1]heptane;3-[3-(5-phenoxy-3-pyridinyl)prop-2-enyl]-2-azabicyclo[2.2.1]heptane has a molecular weight of 626.85 g/mol, XLogP of 9.18, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[3-(5-phenoxy-3-pyridinyl)prop-2-enyl]-2-azabicyclo[2.2.1]heptane;3-[3-(5-phenoxy-3-pyridinyl)prop-2-enyl]-2-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 159201803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).