(1S,2S,4S,5S)-3,6-bis(3H-2-benzofuran-1-ylidene)bicyclo[2.2.1]heptane-2,5-diamine

C23H22N2O2 — CID 66733653

IUPAC(1S,2S,4S,5S)-3,6-bis(3H-2-benzofuran-1-ylidene)bicyclo[2.2.1]heptane-2,5-diamine
SMILESN[C@@H]1C(=C2OCc3ccccc32)[C@@H]2C[C@H]1C(=C1OCc3ccccc31)[C@H]2N
InChIInChI=1S/C23H22N2O2/c24-20-17-9-16(18(20)22-14-7-3-1-5-12(14)10-26-22)21(25)19(17)23-15-8-4-2-6-13(15)11-27-23/h1-8,16-17,20-21H,9-11,24-25H2/t16-,17-,20-,21-/m0/s1
InChIKeyAKLPGELPYNFBEQ-USNOLKROSA-N
MW358.44 g/mol
LogP3.17
Rot. Bonds

About (1S,2S,4S,5S)-3,6-bis(3H-2-benzofuran-1-ylidene)bicyclo[2.2.1]heptane-2,5-diamine

(1S,2S,4S,5S)-3,6-bis(3H-2-benzofuran-1-ylidene)bicyclo[2.2.1]heptane-2,5-diamine (PubChem CID 66733653) has the molecular formula C23H22N2O2 and a molecular weight of 358.44 g/mol. Its IUPAC name is (1S,2S,4S,5S)-3,6-bis(3H-2-benzofuran-1-ylidene)bicyclo[2.2.1]heptane-2,5-diamine.

Molecular Properties

Compound Name(1S,2S,4S,5S)-3,6-bis(3H-2-benzofuran-1-ylidene)bicyclo[2.2.1]heptane-2,5-diamine
PubChem CID66733653
Molecular FormulaC23H22N2O2
Molecular Weight358.44 g/mol
Exact Mass358.17
IUPAC Name(1S,2S,4S,5S)-3,6-bis(3H-2-benzofuran-1-ylidene)bicyclo[2.2.1]heptane-2,5-diamine
SMILESN[C@@H]1C(=C2OCc3ccccc32)[C@@H]2C[C@H]1C(=C1OCc3ccccc31)[C@H]2N
InChIInChI=1S/C23H22N2O2/c24-20-17-9-16(18(20)22-14-7-3-1-5-12(14)10-26-22)21(25)19(17)23-15-8-4-2-6-13(15)11-27-23/h1-8,16-17,20-21H,9-11,24-25H2/t16-,17-,20-,21-/m0/s1
InChIKeyAKLPGELPYNFBEQ-USNOLKROSA-N
XLogP3.17
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S,5S)-3,6-bis(3H-2-benzofuran-1-ylidene)bicyclo[2.2.1]heptane-2,5-diamine?
The IUPAC name of (1S,2S,4S,5S)-3,6-bis(3H-2-benzofuran-1-ylidene)bicyclo[2.2.1]heptane-2,5-diamine (CID 66733653) is (1S,2S,4S,5S)-3,6-bis(3H-2-benzofuran-1-ylidene)bicyclo[2.2.1]heptane-2,5-diamine.
What is the SMILES notation for (1S,2S,4S,5S)-3,6-bis(3H-2-benzofuran-1-ylidene)bicyclo[2.2.1]heptane-2,5-diamine?
The canonical SMILES for (1S,2S,4S,5S)-3,6-bis(3H-2-benzofuran-1-ylidene)bicyclo[2.2.1]heptane-2,5-diamine is N[C@@H]1C(=C2OCc3ccccc32)[C@@H]2C[C@H]1C(=C1OCc3ccccc31)[C@H]2N.
What is the InChIKey of (1S,2S,4S,5S)-3,6-bis(3H-2-benzofuran-1-ylidene)bicyclo[2.2.1]heptane-2,5-diamine?
The InChIKey is AKLPGELPYNFBEQ-USNOLKROSA-N. The full InChI is InChI=1S/C23H22N2O2/c24-20-17-9-16(18(20)22-14-7-3-1-5-12(14)10-26-22)21(25)19(17)23-15-8-4-2-6-13(15)11-27-23/h1-8,16-17,20-21H,9-11,24-25H2/t16-,17-,20-,21-/m0/s1.
What are the key properties of (1S,2S,4S,5S)-3,6-bis(3H-2-benzofuran-1-ylidene)bicyclo[2.2.1]heptane-2,5-diamine?
(1S,2S,4S,5S)-3,6-bis(3H-2-benzofuran-1-ylidene)bicyclo[2.2.1]heptane-2,5-diamine has a molecular weight of 358.44 g/mol, XLogP of 3.17, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S,5S)-3,6-bis(3H-2-benzofuran-1-ylidene)bicyclo[2.2.1]heptane-2,5-diamine is sourced from PubChem (CID 66733653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).