(4R,7S)-7-tert-butyl-N-[2-[(2S,8R)-8-methyl-2-bicyclo[2.2.2]oct-1(6)-enyl]propan-2-yl]bicyclo[2.2.1]heptan-2-amine

C23H39N — CID 166853801

IUPAC(4R,7S)-7-tert-butyl-N-[2-[(2S,8R)-8-methyl-2-bicyclo[2.2.2]oct-1(6)-enyl]propan-2-yl]bicyclo[2.2.1]heptan-2-amine
SMILESC[C@@H]1CC2=CCC1C[C@@H]2C(C)(C)NC1C[C@H]2CCC1[C@H]2C(C)(C)C
InChIInChI=1S/C23H39N/c1-14-11-16-8-7-15(14)12-19(16)23(5,6)24-20-13-17-9-10-18(20)21(17)22(2,3)4/h8,14-15,17-21,24H,7,9-13H2,1-6H3/t14-,15?,17-,18?,19+,20?,21+/m1/s1
InChIKeyKJOLADRTHCKWAF-RHYORPAWSA-N
MW329.57 g/mol
LogP5.81
Rot. Bonds3

About (4R,7S)-7-tert-butyl-N-[2-[(2S,8R)-8-methyl-2-bicyclo[2.2.2]oct-1(6)-enyl]propan-2-yl]bicyclo[2.2.1]heptan-2-amine

(4R,7S)-7-tert-butyl-N-[2-[(2S,8R)-8-methyl-2-bicyclo[2.2.2]oct-1(6)-enyl]propan-2-yl]bicyclo[2.2.1]heptan-2-amine (PubChem CID 166853801) has the molecular formula C23H39N and a molecular weight of 329.57 g/mol. Its IUPAC name is (4R,7S)-7-tert-butyl-N-[2-[(2S,8R)-8-methyl-2-bicyclo[2.2.2]oct-1(6)-enyl]propan-2-yl]bicyclo[2.2.1]heptan-2-amine.

Molecular Properties

Compound Name(4R,7S)-7-tert-butyl-N-[2-[(2S,8R)-8-methyl-2-bicyclo[2.2.2]oct-1(6)-enyl]propan-2-yl]bicyclo[2.2.1]heptan-2-amine
PubChem CID166853801
Molecular FormulaC23H39N
Molecular Weight329.57 g/mol
Exact Mass329.31
IUPAC Name(4R,7S)-7-tert-butyl-N-[2-[(2S,8R)-8-methyl-2-bicyclo[2.2.2]oct-1(6)-enyl]propan-2-yl]bicyclo[2.2.1]heptan-2-amine
SMILESC[C@@H]1CC2=CCC1C[C@@H]2C(C)(C)NC1C[C@H]2CCC1[C@H]2C(C)(C)C
InChIInChI=1S/C23H39N/c1-14-11-16-8-7-15(14)12-19(16)23(5,6)24-20-13-17-9-10-18(20)21(17)22(2,3)4/h8,14-15,17-21,24H,7,9-13H2,1-6H3/t14-,15?,17-,18?,19+,20?,21+/m1/s1
InChIKeyKJOLADRTHCKWAF-RHYORPAWSA-N
XLogP5.81
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.57
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (4R,7S)-7-tert-butyl-N-[2-[(2S,8R)-8-methyl-2-bicyclo[2.2.2]oct-1(6)-enyl]propan-2-yl]bicyclo[2.2.1]heptan-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,7S)-7-tert-butyl-N-[2-[(2S,8R)-8-methyl-2-bicyclo[2.2.2]oct-1(6)-enyl]propan-2-yl]bicyclo[2.2.1]heptan-2-amine?
The IUPAC name of (4R,7S)-7-tert-butyl-N-[2-[(2S,8R)-8-methyl-2-bicyclo[2.2.2]oct-1(6)-enyl]propan-2-yl]bicyclo[2.2.1]heptan-2-amine (CID 166853801) is (4R,7S)-7-tert-butyl-N-[2-[(2S,8R)-8-methyl-2-bicyclo[2.2.2]oct-1(6)-enyl]propan-2-yl]bicyclo[2.2.1]heptan-2-amine.
What is the SMILES notation for (4R,7S)-7-tert-butyl-N-[2-[(2S,8R)-8-methyl-2-bicyclo[2.2.2]oct-1(6)-enyl]propan-2-yl]bicyclo[2.2.1]heptan-2-amine?
The canonical SMILES for (4R,7S)-7-tert-butyl-N-[2-[(2S,8R)-8-methyl-2-bicyclo[2.2.2]oct-1(6)-enyl]propan-2-yl]bicyclo[2.2.1]heptan-2-amine is C[C@@H]1CC2=CCC1C[C@@H]2C(C)(C)NC1C[C@H]2CCC1[C@H]2C(C)(C)C.
What is the InChIKey of (4R,7S)-7-tert-butyl-N-[2-[(2S,8R)-8-methyl-2-bicyclo[2.2.2]oct-1(6)-enyl]propan-2-yl]bicyclo[2.2.1]heptan-2-amine?
The InChIKey is KJOLADRTHCKWAF-RHYORPAWSA-N. The full InChI is InChI=1S/C23H39N/c1-14-11-16-8-7-15(14)12-19(16)23(5,6)24-20-13-17-9-10-18(20)21(17)22(2,3)4/h8,14-15,17-21,24H,7,9-13H2,1-6H3/t14-,15?,17-,18?,19+,20?,21+/m1/s1.
What are the key properties of (4R,7S)-7-tert-butyl-N-[2-[(2S,8R)-8-methyl-2-bicyclo[2.2.2]oct-1(6)-enyl]propan-2-yl]bicyclo[2.2.1]heptan-2-amine?
(4R,7S)-7-tert-butyl-N-[2-[(2S,8R)-8-methyl-2-bicyclo[2.2.2]oct-1(6)-enyl]propan-2-yl]bicyclo[2.2.1]heptan-2-amine has a molecular weight of 329.57 g/mol, XLogP of 5.81, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S)-7-tert-butyl-N-[2-[(2S,8R)-8-methyl-2-bicyclo[2.2.2]oct-1(6)-enyl]propan-2-yl]bicyclo[2.2.1]heptan-2-amine is sourced from PubChem (CID 166853801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).