(1R,3R,4R)-2,5-bis[(1S)-1-phenylethyl]-3-prop-2-enyl-2,5-diazabicyclo[2.2.1]heptane

C24H30N2 — CID 11638798

IUPAC(1R,3R,4R)-2,5-bis[(1S)-1-phenylethyl]-3-prop-2-enyl-2,5-diazabicyclo[2.2.1]heptane
SMILESC=CC[C@@H]1[C@H]2C[C@H](CN2[C@@H](C)c2ccccc2)N1[C@@H](C)c1ccccc1
InChIInChI=1S/C24H30N2/c1-4-11-23-24-16-22(26(23)19(3)21-14-9-6-10-15-21)17-25(24)18(2)20-12-7-5-8-13-20/h4-10,12-15,18-19,22-24H,1,11,16-17H2,2-3H3/t18-,19-,22+,23+,24+/m0/s1
InChIKeyFOGJWZFQNMXPOJ-LDIXRSFVSA-N
MW346.52 g/mol
LogP5.21
Rot. Bonds6

About (1R,3R,4R)-2,5-bis[(1S)-1-phenylethyl]-3-prop-2-enyl-2,5-diazabicyclo[2.2.1]heptane

(1R,3R,4R)-2,5-bis[(1S)-1-phenylethyl]-3-prop-2-enyl-2,5-diazabicyclo[2.2.1]heptane (PubChem CID 11638798) has the molecular formula C24H30N2 and a molecular weight of 346.52 g/mol. Its IUPAC name is (1R,3R,4R)-2,5-bis[(1S)-1-phenylethyl]-3-prop-2-enyl-2,5-diazabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1R,3R,4R)-2,5-bis[(1S)-1-phenylethyl]-3-prop-2-enyl-2,5-diazabicyclo[2.2.1]heptane
PubChem CID11638798
Molecular FormulaC24H30N2
Molecular Weight346.52 g/mol
Exact Mass346.24
IUPAC Name(1R,3R,4R)-2,5-bis[(1S)-1-phenylethyl]-3-prop-2-enyl-2,5-diazabicyclo[2.2.1]heptane
SMILESC=CC[C@@H]1[C@H]2C[C@H](CN2[C@@H](C)c2ccccc2)N1[C@@H](C)c1ccccc1
InChIInChI=1S/C24H30N2/c1-4-11-23-24-16-22(26(23)19(3)21-14-9-6-10-15-21)17-25(24)18(2)20-12-7-5-8-13-20/h4-10,12-15,18-19,22-24H,1,11,16-17H2,2-3H3/t18-,19-,22+,23+,24+/m0/s1
InChIKeyFOGJWZFQNMXPOJ-LDIXRSFVSA-N
XLogP5.21
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.52
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,4R)-2,5-bis[(1S)-1-phenylethyl]-3-prop-2-enyl-2,5-diazabicyclo[2.2.1]heptane?
The IUPAC name of (1R,3R,4R)-2,5-bis[(1S)-1-phenylethyl]-3-prop-2-enyl-2,5-diazabicyclo[2.2.1]heptane (CID 11638798) is (1R,3R,4R)-2,5-bis[(1S)-1-phenylethyl]-3-prop-2-enyl-2,5-diazabicyclo[2.2.1]heptane.
What is the SMILES notation for (1R,3R,4R)-2,5-bis[(1S)-1-phenylethyl]-3-prop-2-enyl-2,5-diazabicyclo[2.2.1]heptane?
The canonical SMILES for (1R,3R,4R)-2,5-bis[(1S)-1-phenylethyl]-3-prop-2-enyl-2,5-diazabicyclo[2.2.1]heptane is C=CC[C@@H]1[C@H]2C[C@H](CN2[C@@H](C)c2ccccc2)N1[C@@H](C)c1ccccc1.
What is the InChIKey of (1R,3R,4R)-2,5-bis[(1S)-1-phenylethyl]-3-prop-2-enyl-2,5-diazabicyclo[2.2.1]heptane?
The InChIKey is FOGJWZFQNMXPOJ-LDIXRSFVSA-N. The full InChI is InChI=1S/C24H30N2/c1-4-11-23-24-16-22(26(23)19(3)21-14-9-6-10-15-21)17-25(24)18(2)20-12-7-5-8-13-20/h4-10,12-15,18-19,22-24H,1,11,16-17H2,2-3H3/t18-,19-,22+,23+,24+/m0/s1.
What are the key properties of (1R,3R,4R)-2,5-bis[(1S)-1-phenylethyl]-3-prop-2-enyl-2,5-diazabicyclo[2.2.1]heptane?
(1R,3R,4R)-2,5-bis[(1S)-1-phenylethyl]-3-prop-2-enyl-2,5-diazabicyclo[2.2.1]heptane has a molecular weight of 346.52 g/mol, XLogP of 5.21, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4R)-2,5-bis[(1S)-1-phenylethyl]-3-prop-2-enyl-2,5-diazabicyclo[2.2.1]heptane is sourced from PubChem (CID 11638798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).